ChemSpider 2D Image | 2-(3-Chlorophenyl)oxirane | C8H7ClO

2-(3-Chlorophenyl)oxirane

  • Molecular FormulaC8H7ClO
  • Average mass154.594 Da
  • Monoisotopic mass154.018539 Da
  • ChemSpider ID137081

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1-Chloro-3-(epoxyethyl)benzene
2-(3-Chlorophenyl)oxirane [ACD/IUPAC Name]
2-(3-Chlorophényl)oxirane [French] [ACD/IUPAC Name]
2-(3-Chlorphenyl)oxiran [German] [ACD/IUPAC Name]
Oxirane, 2-(3-chlorophenyl)- [ACD/Index Name]
(2R)-2-(3-Chlorophenyl)oxirane [ACD/IUPAC Name]
(3-Chlorophenyl)oxirane
(m-Chlorophenyl)oxirane
(R)-(3-Chlorophenyl)oxirane
(R)-2-(3-Chlorophenyl)oxirane
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 878 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 229.4±28.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.4 mmHg at 25°C
Enthalpy of Vaporization: 44.7±3.0 kJ/mol
Flash Point: 97.6±18.0 °C
Index of Refraction: 1.582
Molar Refractivity: 40.2±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.20
ACD/LogD (pH 5.5): 2.16
ACD/BCF (pH 5.5): 25.70
ACD/KOC (pH 5.5): 355.54
ACD/LogD (pH 7.4): 2.16
ACD/BCF (pH 7.4): 25.70
ACD/KOC (pH 7.4): 355.54
Polar Surface Area: 13 Å2
Polarizability: 15.9±0.5 10-24cm3
Surface Tension: 46.2±3.0 dyne/cm
Molar Volume: 120.4±3.0 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) =  2.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  211.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  15.02  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.201  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  896.2
       log Kow used: 2.23 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  875.97 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.19E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.562E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.23  (KowWin est)
  Log Kaw used:  -3.532  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.762
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1442
   Biowin2 (Non-Linear Model)     :   0.0096
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6423  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4496  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3027
   Biowin6 (MITI Non-Linear Model):   0.2168
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2921
 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):  24.7 Pa (0.185 mm Hg)
  Log Koa (Koawin est  ): 5.762
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.22E-007 
       Octanol/air (Koa) model:  1.42E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.39E-006 
       Mackay model           :  9.73E-006 
       Octanol/air (Koa) model:  1.14E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.6854 E-12 cm3/molecule-sec
      Half-Life =     2.902 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    34.827 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 7.06E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  87.79
      Log Koc:  1.943 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Ka (acid-catalyzed) at 25 deg C :  8.945E+000  L/mol-sec
  Ka Half-Life at pH 7:       8.968  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.020 (BCF = 10.46)
       log Kow used: 2.23 (estimated)

 Volatilization from Water:
    Henry LC:  7.19E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      102.5  hours   (4.272 days)
    Half-Life from Model Lake :       1223  hours   (50.94 days)

 Removal In Wastewater Treatment:
    Total removal:               2.91  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.42  percent
    Total to Air:                0.40  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.08            69.6         1000       
   Water     26.5            900          1000       
   Soil      71.3            1.8e+003     1000       
   Sediment  0.139           8.1e+003     0          
     Persistence Time: 863 hr




                    

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