ChemSpider 2D Image | (2S)-2-Benzyloxirane | C9H10O

(2S)-2-Benzyloxirane

  • Molecular FormulaC9H10O
  • Average mass134.175 Da
  • Monoisotopic mass134.073166 Da
  • ChemSpider ID9194097

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(2S)-2-(Phenylmethyl)oxirane
(2S)-2-Benzyloxiran [German] [ACD/IUPAC Name]
(2S)-2-Benzyloxirane [ACD/IUPAC Name]
(2S)-2-Benzyloxirane [French] [ACD/IUPAC Name]
61393-94-0 [RN]
Oxirane, 2-(phenylmethyl)-, (2S)- [ACD/Index Name]
(S)-(2,3-epoxypropyl)-benzene
91420-74-5 [RN]
MFCD30537494
Oxirane, (phenylmethyl)-, (2R)-

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

Density: 1.1±0.1 g/cm3
Boiling Point: 215.0±0.0 °C at 760 mmHg
Vapour Pressure: 0.2±0.4 mmHg at 25°C
Enthalpy of Vaporization: 43.3±3.0 kJ/mol
Flash Point: 81.7±0.0 °C
Index of Refraction: 1.566
Molar Refractivity: 40.0±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.90
ACD/LogD (pH 5.5): 1.98
ACD/BCF (pH 5.5): 18.76
ACD/KOC (pH 5.5): 283.80
ACD/LogD (pH 7.4): 1.98
ACD/BCF (pH 7.4): 18.76
ACD/KOC (pH 7.4): 283.80
Polar Surface Area: 13 Å2
Polarizability: 15.9±0.5 10-24cm3
Surface Tension: 44.0±3.0 dyne/cm
Molar Volume: 122.6±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) =  2.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  199.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -4.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.368  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1481
       log Kow used: 2.08 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1086.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.29E-005  atm-m3/mole
   Group Method:   2.56E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.387E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.08  (KowWin est)
  Log Kaw used:  -3.278  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.358
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5191
   Biowin2 (Non-Linear Model)     :   0.5125
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8411  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5808  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3320
   Biowin6 (MITI Non-Linear Model):   0.2949
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1175
 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):  44.8 Pa (0.336 mm Hg)
  Log Koa (Koawin est  ): 5.358
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.7E-008 
       Octanol/air (Koa) model:  5.6E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.42E-006 
       Mackay model           :  5.36E-006 
       Octanol/air (Koa) model:  4.48E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   6.4921 E-12 cm3/molecule-sec
      Half-Life =     1.648 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    19.770 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.89E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  97.94
      Log Koc:  1.991 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Ka (acid-catalyzed) at 25 deg C :  1.465E-002  L/mol-sec
  Ka Half-Life at pH 7:      14.989  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.902 (BCF = 7.973)
       log Kow used: 2.08 (estimated)

 Volatilization from Water:
    Henry LC:  1.29E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      53.76  hours   (2.24 days)
    Half-Life from Model Lake :      683.6  hours   (28.48 days)

 Removal In Wastewater Treatment:
    Total removal:               3.03  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.22  percent
    Total to Air:                0.71  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       3.11            39.6         1000       
   Water     30.2            360          1000       
   Soil      66.6            720          1000       
   Sediment  0.117           3.24e+003    0          
     Persistence Time: 420 hr

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