ChemSpider 2D Image | (R,R)-stilbene oxide | C14H12O

(R,R)-stilbene oxide

  • Molecular FormulaC14H12O
  • Average mass196.245 Da
  • Monoisotopic mass196.088821 Da
  • ChemSpider ID161336
  • defined stereocentres - 2 of 2 defined stereocentres


More details:






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

(R,R)-stilbene oxide
(2R,3R)-2,3-Diphenyloxiran [German] [ACD/IUPAC Name]
(2R,3R)-2,3-Diphenyloxirane [ACD/IUPAC Name]
(2R,3R)-2,3-Diphényloxirane [French] [ACD/IUPAC Name]
(2R,3R)-stilbene oxide
25144-18-7 [RN]
82740
DT4391500
LIG187ZROD
MFCD00064311 [MDL number]
More...

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

308323_ALDRICH [DBID]
AIDS211648 [DBID]
AIDS-211648 [DBID]
CCRIS 2080 [DBID]
CCRIS 4129 [DBID]
NSC 100317 [DBID]
NSC 133513 [DBID]
NSC 40295 [DBID]
NSC100317 [DBID]
NSC40295 [DBID]
More...

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

Density: 1.1±0.1 g/cm3
Boiling Point: 304.5±11.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 52.3±3.0 kJ/mol
Flash Point: 133.4±15.5 °C
Index of Refraction: 1.608
Molar Refractivity: 59.7±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.39
ACD/LogD (pH 5.5): 3.33
ACD/BCF (pH 5.5): 200.07
ACD/KOC (pH 5.5): 1544.49
ACD/LogD (pH 7.4): 3.33
ACD/BCF (pH 7.4): 200.07
ACD/KOC (pH 7.4): 1544.49
Polar Surface Area: 13 Å2
Polarizability: 23.7±0.5 10-24cm3
Surface Tension: 46.8±3.0 dyne/cm
Molar Volume: 172.7±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) =  3.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  302.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  65.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000723  (Modified Grain method)
    Subcooled liquid VP: 0.00172 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  80.82
       log Kow used: 3.22 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  20.943 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.83E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.310E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.22  (KowWin est)
  Log Kaw used:  -4.495  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.715
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5629
   Biowin2 (Non-Linear Model)     :   0.5965
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8008  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5646  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1924
   Biowin6 (MITI Non-Linear Model):   0.1794
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1271
 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):  0.229 Pa (0.00172 mm Hg)
  Log Koa (Koawin est  ): 7.715
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.31E-005 
       Octanol/air (Koa) model:  1.27E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000472 
       Mackay model           :  0.00105 
       Octanol/air (Koa) model:  0.00102 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   9.8341 E-12 cm3/molecule-sec
      Half-Life =     1.088 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    13.052 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000759 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2090
      Log Koc:  3.320 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Ka (acid-catalyzed) at 25 deg C :  7.642E+002  L/mol-sec [cis-isomer]
  Total Ka (acid-catalyzed) at 25 deg C :  1.791E+002  L/mol-sec [trans-isomer]
  Ka Half-Life at pH 7:       2.519  hours    [cis-isomer]
  Ka Half-Life at pH 7:      10.747  hours    [trans-isomer]
 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.782 (BCF = 60.52)
       log Kow used: 3.22 (estimated)

 Volatilization from Water:
    Henry LC:  7.83E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1049  hours   (43.71 days)
    Half-Life from Model Lake : 1.156E+004  hours   (481.7 days)

 Removal In Wastewater Treatment:
    Total removal:               8.10  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.92  percent
    Total to Air:                0.04  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.67            26.1         1000       
   Water     23.8            360          1000       
   Soil      74              720          1000       
   Sediment  0.604           3.24e+003    0          
     Persistence Time: 495 hr




                    

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