ChemSpider 2D Image | MFCD00010400 | C9H10O

MFCD00010400

  • Molecular FormulaC9H10O
  • Average mass134.175 Da
  • Monoisotopic mass134.073166 Da
  • ChemSpider ID106679

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(1S,2S)-(-)-1-PHENYLPROPYLENE OXIDE
(2S,3S)-(-)-2-Methyl-3-phenyloxirane
(2S,3S)-2-Methyl-3-phenyloxiran [German] [ACD/IUPAC Name]
(2S,3S)-2-Methyl-3-phenyloxirane [ACD/IUPAC Name]
(2S,3S)-2-Méthyl-3-phényloxirane [French] [ACD/IUPAC Name]
4518-66-5 [RN]
MFCD00010400
Oxirane, 2-methyl-3-phenyl-, (2S,3S)- [ACD/Index Name]
rel-(2R,3R)-2-Methyl-3-phenyloxirane
trans-(-)-2-Methyl-3-phenyloxirane
More...

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

287792_ALDRICH [DBID]
BRN 0081111 [DBID]
CCRIS 6862 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 202.5±9.0 °C at 760 mmHg
Vapour Pressure: 0.4±0.4 mmHg at 25°C
Enthalpy of Vaporization: 42.1±3.0 kJ/mol
Flash Point: 68.9±0.0 °C
Index of Refraction: 1.535
Molar Refractivity: 40.0±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.69
ACD/LogD (pH 5.5): 1.85
ACD/BCF (pH 5.5): 14.87
ACD/KOC (pH 5.5): 240.33
ACD/LogD (pH 7.4): 1.85
ACD/BCF (pH 7.4): 14.87
ACD/KOC (pH 7.4): 240.33
Polar Surface Area: 13 Å2
Polarizability: 15.9±0.5 10-24cm3
Surface Tension: 37.3±3.0 dyne/cm
Molar Volume: 128.5±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) =  2.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  193.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -7.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.491  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1711
       log Kow used: 2.01 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1132.2 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:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.066E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.01  (KowWin est)
  Log Kaw used:  -3.278  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.288
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4644
   Biowin2 (Non-Linear Model)     :   0.3712
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9160  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6493  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3586
   Biowin6 (MITI Non-Linear Model):   0.3314
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3128
 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):  59.7 Pa (0.448 mm Hg)
  Log Koa (Koawin est  ): 5.288
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.02E-008 
       Octanol/air (Koa) model:  4.76E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.81E-006 
       Mackay model           :  4.02E-006 
       Octanol/air (Koa) model:  3.81E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   5.3755 E-12 cm3/molecule-sec
      Half-Life =     1.990 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.877 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.92E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  89.62
      Log Koc:  1.952 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Ka (acid-catalyzed) at 25 deg C :  9.669E+003  L/mol-sec [cis-isomer]
  Total Ka (acid-catalyzed) at 25 deg C :  2.267E+003  L/mol-sec [trans-isomer]
  Ka Half-Life at pH 7:      11.947  minutes  [cis-isomer]
  Ka Half-Life at pH 7:      50.962  minutes  [trans-isomer]
 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.845 (BCF = 6.999)
       log Kow used: 2.01 (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:               2.96  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.15  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       3.53            47.8         1000       
   Water     30.9            360          1000       
   Soil      65.5            720          1000       
   Sediment  0.11            3.24e+003    0          
     Persistence Time: 417 hr

Click to predict properties on the Chemicalize site


Advertisement