ChemSpider 2D Image | 1-Chloro-7-oxabicyclo[4.1.0]heptane | C6H9ClO

1-Chloro-7-oxabicyclo[4.1.0]heptane

  • Molecular FormulaC6H9ClO
  • Average mass132.588 Da
  • Monoisotopic mass132.034195 Da
  • ChemSpider ID130938

More details:

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

1-Chlor-7-oxabicyclo[4.1.0]heptan [German] [ACD/IUPAC Name]
1-Chloro-7-oxabicyclo[4.1.0]heptane [ACD/IUPAC Name]
1-Chloro-7-oxabicyclo[4.1.0]heptane [French] [ACD/IUPAC Name]
51595-54-1 [RN]
7-Oxabicyclo[4.1.0]heptane, 1-chloro- [ACD/Index Name]
1-Chloro-7-oxabicyclo(4.1.0)heptane
1-Chlorocyclohexene oxide
4-17-00-00165 [Beilstein]
7-Oxabicyclo(4.1.0)heptane, 1-chloro-

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

BRN 0103606 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 170.3±23.0 °C at 760 mmHg
Vapour Pressure: 2.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 39.0±3.0 kJ/mol
Flash Point: 64.4±16.7 °C
Index of Refraction: 1.504
Molar Refractivity: 32.3±0.4 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 0.68
ACD/LogD (pH 5.5): 1.33
ACD/BCF (pH 5.5): 6.03
ACD/KOC (pH 5.5): 125.92
ACD/LogD (pH 7.4): 1.33
ACD/BCF (pH 7.4): 6.03
ACD/KOC (pH 7.4): 125.92
Polar Surface Area: 13 Å2
Polarizability: 12.8±0.5 10-24cm3
Surface Tension: 34.6±5.0 dyne/cm
Molar Volume: 109.1±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) =  2.58

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  137.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -18.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.17  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  561.5
       log Kow used: 2.58 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2855.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.80E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.228E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.58  (KowWin est)
  Log Kaw used:  -2.625  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.205
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0417
   Biowin2 (Non-Linear Model)     :   0.0028
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5122  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3927  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4792
   Biowin6 (MITI Non-Linear Model):   0.3031
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2107
 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):  881 Pa (6.61 mm Hg)
  Log Koa (Koawin est  ): 5.205
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.4E-009 
       Octanol/air (Koa) model:  3.94E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.23E-007 
       Mackay model           :  2.72E-007 
       Octanol/air (Koa) model:  3.15E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   5.1366 E-12 cm3/molecule-sec
      Half-Life =     2.082 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.988 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.98E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  24.34
      Log Koc:  1.386 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Ka (acid-catalyzed) at 25 deg C :  4.078E-006  L/mol-sec
  Ka Half-Life at pH 7: 5.385E+004  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.287 (BCF = 19.37)
       log Kow used: 2.58 (estimated)

 Volatilization from Water:
    Henry LC:  5.8E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       12.8  hours
    Half-Life from Model Lake :      236.2  hours   (9.841 days)

 Removal In Wastewater Treatment:
    Total removal:               6.23  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.18  percent
    Total to Air:                2.95  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.26            50           1000       
   Water     20.3            900          1000       
   Soil      77.3            1.8e+003     1000       
   Sediment  0.193           8.1e+003     0          
     Persistence Time: 836 hr

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