ChemSpider 2D Image | (2,3-Diphenyl-2-oxiranyl)(phenyl)methanone | C21H16O2

(2,3-Diphenyl-2-oxiranyl)(phenyl)methanone

  • Molecular FormulaC21H16O2
  • Average mass300.350 Da
  • Monoisotopic mass300.115021 Da
  • ChemSpider ID199248

More details:






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

(2,3-Diphenyl-2-oxiranyl)(phenyl)methanon [German] [ACD/IUPAC Name]
(2,3-Diphenyl-2-oxiranyl)(phenyl)methanone [ACD/IUPAC Name]
(2,3-Diphényl-2-oxiranyl)(phényl)méthanone [French] [ACD/IUPAC Name]
Methanone, (2,3-diphenyloxiranyl)phenyl- [ACD/Index Name]
(2,3-DIPHENYLOXIRAN-2-YL)(PHENYL)METHANONE
(2,3-diphenyloxiran-2-yl)phenylmethanone
(2,3-diphenyloxiran-2-yl)-phenylmethanone
106865-04-7 [RN]
6975-08-2 [RN]

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

NSC22067 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 449.8±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 70.9±3.0 kJ/mol
Flash Point: 196.8±22.3 °C
Index of Refraction: 1.639
Molar Refractivity: 89.3±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 5.15
ACD/LogD (pH 5.5): 4.79
ACD/BCF (pH 5.5): 2589.51
ACD/KOC (pH 5.5): 9655.55
ACD/LogD (pH 7.4): 4.79
ACD/BCF (pH 7.4): 2589.51
ACD/KOC (pH 7.4): 9655.55
Polar Surface Area: 30 Å2
Polarizability: 35.4±0.5 10-24cm3
Surface Tension: 55.0±3.0 dyne/cm
Molar Volume: 248.1±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) =  5.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  419.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  160.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.14E-007  (Modified Grain method)
    Subcooled liquid VP: 2.78E-006 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):  0.6226
       log Kow used: 5.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.7304 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.39E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.236E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.03  (KowWin est)
  Log Kaw used:  -7.520  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.550
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4644
   Biowin2 (Non-Linear Model)     :   0.1877
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3582  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2437  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1189
   Biowin6 (MITI Non-Linear Model):   0.0495
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8911
 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):  0.000371 Pa (2.78E-006 mm Hg)
  Log Koa (Koawin est  ): 12.550
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00809 
       Octanol/air (Koa) model:  0.871 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.226 
       Mackay model           :  0.393 
       Octanol/air (Koa) model:  0.986 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  11.6222 E-12 cm3/molecule-sec
      Half-Life =     0.920 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    11.044 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.31 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.353E+004
      Log Koc:  4.131 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Ka (acid-catalyzed) at 25 deg C :  1.509E-003  L/mol-sec [cis-isomer]
  Total Ka (acid-catalyzed) at 25 deg C :  3.537E-004  L/mol-sec [trans-isomer]
  Ka Half-Life at pH 7:     145.577  years    [cis-isomer]
  Ka Half-Life at pH 7:     621.000  years    [trans-isomer]
 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.331 (BCF = 214.1)
       log Kow used: 5.03 (estimated)

 Volatilization from Water:
    Henry LC:  7.39E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.373E+006  hours   (5.721E+004 days)
    Half-Life from Model Lake : 1.498E+007  hours   (6.241E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              78.63  percent
    Total biodegradation:        0.68  percent
    Total sludge adsorption:    77.95  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.00597         22.1         1000       
   Water     8.03            900          1000       
   Soil      72.4            1.8e+003     1000       
   Sediment  19.6            8.1e+003     0          
     Persistence Time: 2.25e+003 hr




                    

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