ChemSpider 2D Image | 3,4-DICHLOROBICYCLO(3.2.1)OCT-2-ENE | C8H10Cl2

3,4-DICHLOROBICYCLO(3.2.1)OCT-2-ENE

  • Molecular FormulaC8H10Cl2
  • Average mass177.071 Da
  • Monoisotopic mass176.015961 Da
  • ChemSpider ID253970

More details:

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

3,4-Dichlorbicyclo[3.2.1]oct-2-en [German] [ACD/IUPAC Name]
3,4-DICHLOROBICYCLO(3.2.1)OCT-2-ENE
3,4-Dichlorobicyclo[3.2.1]oct-2-ene [ACD/IUPAC Name]
3,4-Dichlorobicyclo[3.2.1]oct-2-ène [French] [ACD/IUPAC Name]
57615-42-6 [RN]
Bicyclo[3.2.1]oct-2-ene, 3,4-dichloro- [ACD/Index Name]
3,4-DICHLOROBICYCLO(3.2.1)OCT-2-ENE, MIX OF EXO, ENDO (80/20)
3,4-DICHLOROBICYCLO(3.2.1)OCT-2-ENE, MIX OF EXO, ENDO (80/20)
5808-67-3 [RN]
MFCD00074797

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

NSC148271 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 252.7±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.4 mmHg at 25°C
Enthalpy of Vaporization: 47.0±3.0 kJ/mol
Flash Point: 102.8±0.0 °C
Index of Refraction: 1.538
Molar Refractivity: 44.3±0.4 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 3.29
ACD/LogD (pH 5.5): 3.20
ACD/BCF (pH 5.5): 158.48
ACD/KOC (pH 5.5): 1307.22
ACD/LogD (pH 7.4): 3.20
ACD/BCF (pH 7.4): 158.48
ACD/KOC (pH 7.4): 1307.22
Polar Surface Area: 0 Å2
Polarizability: 17.6±0.5 10-24cm3
Surface Tension: 36.1±5.0 dyne/cm
Molar Volume: 141.6±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) =  4.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  203.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  4.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.296  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  21.23
       log Kow used: 4.01 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  20.711 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 :   2.32E-002  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.248E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.01  (KowWin est)
  Log Kaw used:  -0.023  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.033
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4405
   Biowin2 (Non-Linear Model)     :   0.0387
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4615  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3910  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2902
   Biowin6 (MITI Non-Linear Model):   0.0289
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4916
 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):  36.1 Pa (0.271 mm Hg)
  Log Koa (Koawin est  ): 4.033
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.3E-008 
       Octanol/air (Koa) model:  2.65E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3E-006 
       Mackay model           :  6.64E-006 
       Octanol/air (Koa) model:  2.12E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  24.4235 E-12 cm3/molecule-sec
      Half-Life =     0.438 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.255 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.057306 E-17 cm3/molecule-sec
      Half-Life =     1.084 Days (at 7E11 mol/cm3)
      Half-Life =     26.013 Hrs
   Fraction sorbed to airborne particulates (phi): 4.82E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1446
      Log Koc:  3.160 

 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 = 2.391 (BCF = 246)
       log Kow used: 4.01 (estimated)

 Volatilization from Water:
    Henry LC:  0.0232 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.391  hours
    Half-Life from Model Lake :      126.8  hours   (5.282 days)

 Removal In Wastewater Treatment:
    Total removal:              91.54  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:    18.96  percent
    Total to Air:               72.48  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.08            7.49         1000       
   Water     22              900          1000       
   Soil      70.6            1.8e+003     1000       
   Sediment  5.31            8.1e+003     0          
     Persistence Time: 357 hr

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