ChemSpider 2D Image | Chlorocyclopentadiene | C5H5Cl

Chlorocyclopentadiene

  • Molecular FormulaC5H5Cl
  • Average mass100.546 Da
  • Monoisotopic mass100.007980 Da
  • ChemSpider ID35727

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

1,3-Cyclopentadiene, 5-chloro- [ACD/Index Name]
41851-50-7 [RN]
5-Chlor-1,3-cyclopentadien [German] [ACD/IUPAC Name]
5-Chloro-1,3-cyclopentadiene [ACD/IUPAC Name]
5-Chloro-1,3-cyclopentadiène [French] [ACD/IUPAC Name]
5-chlorocyclopenta-1,3-diene
Chlorocyclopentadiene
cyclopentadiene, 5-chloro-
MFCD20621893

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

PGO3A4LU2R [DBID]
UNII:PGO3A4LU2R [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.1±0.1 g/cm3
Boiling Point: 129.0±9.0 °C at 760 mmHg
Vapour Pressure: 12.7±0.2 mmHg at 25°C
Enthalpy of Vaporization: 35.2±3.0 kJ/mol
Flash Point: 12.4±4.5 °C
Index of Refraction: 1.524
Molar Refractivity: 27.8±0.4 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.50
ACD/LogD (pH 5.5): 2.26
ACD/BCF (pH 5.5): 30.89
ACD/KOC (pH 5.5): 405.55
ACD/LogD (pH 7.4): 2.26
ACD/BCF (pH 7.4): 30.89
ACD/KOC (pH 7.4): 405.55
Polar Surface Area: 0 Å2
Polarizability: 11.0±0.5 10-24cm3
Surface Tension: 30.0±5.0 dyne/cm
Molar Volume: 90.9±5.0 cm3

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  2.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  114.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -65.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  20.4  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  970.3
       log Kow used: 2.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  949.43 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Halides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.24E-002  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.782E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.43  (KowWin est)
  Log Kaw used:  -0.038  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  2.468
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5883
   Biowin2 (Non-Linear Model)     :   0.4324
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8038  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6021  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4513
   Biowin6 (MITI Non-Linear Model):   0.2628
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5668
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  2.55E+003 Pa (19.1 mm Hg)
  Log Koa (Koawin est  ): 2.468
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.18E-009 
       Octanol/air (Koa) model:  7.21E-011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.25E-008 
       Mackay model           :  9.42E-008 
       Octanol/air (Koa) model:  5.77E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 142.4718 E-12 cm3/molecule-sec
      Half-Life =     0.075 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.901 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    32.000000 E-17 cm3/molecule-sec
      Half-Life =     0.036 Days (at 7E11 mol/cm3)
      Half-Life =     51.570 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 6.84E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  145.3
      Log Koc:  2.162 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.175 (BCF = 14.96)
       log Kow used: 2.43 (estimated)

 Volatilization from Water:
    Henry LC:  0.0224 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.049  hours
    Half-Life from Model Lake :      95.53  hours   (3.98 days)

 Removal In Wastewater Treatment:
    Total removal:              89.76  percent
    Total biodegradation:        0.03  percent
    Total sludge adsorption:     1.08  percent
    Total to Air:               88.65  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.909           0.582        1000       
   Water     83.7            360          1000       
   Soil      14.9            720          1000       
   Sediment  0.522           3.24e+003    0          
     Persistence Time: 74 hr

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