ChemSpider 2D Image | 5-Chlorobicyclo[3.2.0]hepta-2,6-diene | C7H7Cl

5-Chlorobicyclo[3.2.0]hepta-2,6-diene

  • Molecular FormulaC7H7Cl
  • Average mass126.584 Da
  • Monoisotopic mass126.023628 Da
  • ChemSpider ID487892

More details:

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

5-Chlorbicyclo[3.2.0]hepta-2,6-dien [German] [ACD/IUPAC Name]
5-Chlorobicyclo[3.2.0]hepta-2,6-diene [ACD/IUPAC Name]
5-Chlorobicyclo[3.2.0]hepta-2,6-diène [French] [ACD/IUPAC Name]
Bicyclo[3.2.0]hepta-2,6-diene, 5-chloro- [ACD/Index Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 177.9±9.0 °C at 760 mmHg
Vapour Pressure: 1.4±0.3 mmHg at 25°C
Enthalpy of Vaporization: 39.7±3.0 kJ/mol
Flash Point: 43.8±4.5 °C
Index of Refraction: 1.575
Molar Refractivity: 35.0±0.4 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.07
ACD/LogD (pH 5.5): 1.88
ACD/BCF (pH 5.5): 15.69
ACD/KOC (pH 5.5): 249.78
ACD/LogD (pH 7.4): 1.88
ACD/BCF (pH 7.4): 15.69
ACD/KOC (pH 7.4): 249.78
Polar Surface Area: 0 Å2
Polarizability: 13.9±0.5 10-24cm3
Surface Tension: 36.1±5.0 dyne/cm
Molar Volume: 105.9±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) =  2.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  137.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -25.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.23  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  681.9
       log Kow used: 2.51 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  147.67 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 :   2.14E-002  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.766E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.51  (KowWin est)
  Log Kaw used:  -0.058  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  2.568
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3920
   Biowin2 (Non-Linear Model)     :   0.0859
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5341  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4111  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4612
   Biowin6 (MITI Non-Linear Model):   0.2409
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1125
 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):  888 Pa (6.66 mm Hg)
  Log Koa (Koawin est  ): 2.568
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.38E-009 
       Octanol/air (Koa) model:  9.08E-011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.22E-007 
       Mackay model           :  2.7E-007 
       Octanol/air (Koa) model:  7.26E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 113.7454 E-12 cm3/molecule-sec
      Half-Life =     0.094 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.128 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    21.137501 E-17 cm3/molecule-sec
      Half-Life =     0.054 Days (at 7E11 mol/cm3)
      Half-Life =      1.301 Hrs
   Fraction sorbed to airborne particulates (phi): 1.96E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  447.3
      Log Koc:  2.651 

 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 = 1.232 (BCF = 17.07)
       log Kow used: 2.51 (estimated)

 Volatilization from Water:
    Henry LC:  0.0214 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.179  hours
    Half-Life from Model Lake :      107.2  hours   (4.467 days)

 Removal In Wastewater Treatment:
    Total removal:              89.34  percent
    Total biodegradation:        0.03  percent
    Total sludge adsorption:     1.22  percent
    Total to Air:               88.09  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.07            0.825        1000       
   Water     83.7            900          1000       
   Soil      14.6            1.8e+003     1000       
   Sediment  0.698           8.1e+003     0          
     Persistence Time: 94.2 hr

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