ChemSpider 2D Image | 2-chloronorbornane | C7H11Cl

2-chloronorbornane

  • Molecular FormulaC7H11Cl
  • Average mass130.615 Da
  • Monoisotopic mass130.054932 Da
  • ChemSpider ID31785

More details:

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

29342-53-8 [RN]
2-Chlorbicyclo[2.2.1]heptan [German] [ACD/IUPAC Name]
2-Chlorobicyclo[2.2.1]heptane [ACD/IUPAC Name]
2-Chlorobicyclo[2.2.1]heptane [French] [ACD/IUPAC Name]
2-chloronorbornane
Bicyclo[2.2.1]heptane, 2-chloro- [ACD/Index Name]
(1R,4S)-3-chlorobicyclo[2.2.1]heptane
±-exo-2-Chloronorbornane
2-Chlorobicyclo[2.2.1]heptane, exo-
2-exo-Chloronorbornane
More...

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

293547_ALDRICH [DBID]
BRN 2203204 [DBID]
NSC 91497 [DBID]
NSC91497 [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: 159.2±0.0 °C at 760 mmHg
Vapour Pressure: 3.3±0.2 mmHg at 25°C
Enthalpy of Vaporization: 38.0±3.0 kJ/mol
Flash Point: 44.4±0.0 °C
Index of Refraction: 1.497
Molar Refractivity: 35.1±0.4 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.88
ACD/LogD (pH 5.5): 3.34
ACD/BCF (pH 5.5): 201.68
ACD/KOC (pH 5.5): 1553.42
ACD/LogD (pH 7.4): 3.34
ACD/BCF (pH 7.4): 201.68
ACD/KOC (pH 7.4): 1553.42
Polar Surface Area: 0 Å2
Polarizability: 13.9±0.5 10-24cm3
Surface Tension: 31.3±5.0 dyne/cm
Molar Volume: 120.1±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) =  3.25
    Log Kow (Exper. database match) =  3.35
       Exper. Ref:  Lodge,KB (1999)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  148.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -36.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.29  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -5 deg C
    BP  (exp database):  66 @ 30 mm Hg deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  126
       log Kow used: 3.35 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  147.61 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.73E-003  atm-m3/mole
   Group Method:   1.12E-003  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.124E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.35  (exp database)
  Log Kaw used:  -0.447  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.797
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5740
   Biowin2 (Non-Linear Model)     :   0.3321
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7373  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5587  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4409
   Biowin6 (MITI Non-Linear Model):   0.2097
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4597
 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):  277 Pa (2.08 mm Hg)
  Log Koa (Koawin est  ): 3.797
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.08E-008 
       Octanol/air (Koa) model:  1.54E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.91E-007 
       Mackay model           :  8.65E-007 
       Octanol/air (Koa) model:  1.23E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   5.2775 E-12 cm3/molecule-sec
      Half-Life =     2.027 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.321 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 6.28E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  474.3
      Log Koc:  2.676 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.642E-015  L/mol-sec
  Kb Half-Life at pH 8: 1.338E+013  years  
  Kb Half-Life at pH 7: 1.338E+014  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.879 (BCF = 75.77)
       log Kow used: 3.35 (expkow database)

 Volatilization from Water:
    Henry LC:  0.00873 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.243  hours
    Half-Life from Model Lake :      109.4  hours   (4.558 days)

 Removal In Wastewater Treatment:
    Total removal:              78.48  percent
    Total biodegradation:        0.06  percent
    Total sludge adsorption:     6.23  percent
    Total to Air:               72.19  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       11.5            48.6         1000       
   Water     28              900          1000       
   Soil      59              1.8e+003     1000       
   Sediment  1.43            8.1e+003     0          
     Persistence Time: 285 hr

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