ChemSpider 2D Image | 1-Phenyl-3-oxabicyclo[3.1.0]hexan-2-one | C11H10O2

1-Phenyl-3-oxabicyclo[3.1.0]hexan-2-one

  • Molecular FormulaC11H10O2
  • Average mass174.196 Da
  • Monoisotopic mass174.068085 Da
  • ChemSpider ID9919823

More details:

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

1682429 [Beilstein]
1-Phenyl-2-oxo-3-oxabicyclo[3.1.0]hexane [ACD/IUPAC Name]
1-Phenyl-3-oxabicyclo[3.1.0]hexan-2-on [German] [ACD/IUPAC Name]
1-Phenyl-3-oxabicyclo[3.1.0]hexan-2-one [ACD/IUPAC Name]
1-Phényl-3-oxabicyclo[3.1.0]hexan-2-one [French] [ACD/IUPAC Name]
2-Oxo-1-phenyl-3-oxabicyclo[3.1.0]-hexane [ACD/IUPAC Name]
3-Oxabicyclo[3.1.0]hexan-2-one, 1-phenyl- [ACD/Index Name]
63106-93-4 [RN]
T35 DVOTJ CR [WLN]
(1S,5R)-1-PHENYL-3-OXA-BICYCLO[3.1.0]HEXAN-2-ONE
More...

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

CCRIS 4693 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 340.0±21.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 58.4±3.0 kJ/mol
    Flash Point: 141.2±19.5 °C
    Index of Refraction: 1.622
    Molar Refractivity: 47.2±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 0.74
    ACD/LogD (pH 5.5): 0.89
    ACD/BCF (pH 5.5): 2.82
    ACD/KOC (pH 5.5): 73.11
    ACD/LogD (pH 7.4): 0.89
    ACD/BCF (pH 7.4): 2.82
    ACD/KOC (pH 7.4): 73.11
    Polar Surface Area: 26 Å2
    Polarizability: 18.7±0.5 10-24cm3
    Surface Tension: 55.0±3.0 dyne/cm
    Molar Volume: 134.0±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) =  1.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  307.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  70.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000485  (Modified Grain method)
    Subcooled liquid VP: 0.00132 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):  4163
       log Kow used: 1.35 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  120.01 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.85E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.670E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.35  (KowWin est)
  Log Kaw used:  -3.703  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.053
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7830
   Biowin2 (Non-Linear Model)     :   0.9909
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7643  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6768  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6982
   Biowin6 (MITI Non-Linear Model):   0.7835
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2142
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.176 Pa (0.00132 mm Hg)
  Log Koa (Koawin est  ): 5.053
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.7E-005 
       Octanol/air (Koa) model:  2.77E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000615 
       Mackay model           :  0.00136 
       Octanol/air (Koa) model:  2.22E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   5.5466 E-12 cm3/molecule-sec
      Half-Life =     1.928 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.141 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000989 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  483.8
      Log Koc:  2.685 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.336 (BCF = 2.17)
       log Kow used: 1.35 (estimated)

 Volatilization from Water:
    Henry LC:  4.85E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      160.7  hours   (6.695 days)
    Half-Life from Model Lake :       1864  hours   (77.65 days)

 Removal In Wastewater Treatment:
    Total removal:               2.20  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.84  percent
    Total to Air:                0.27  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       3.72            46.3         1000       
   Water     39.3            360          1000       
   Soil      56.9            720          1000       
   Sediment  0.0872          3.24e+003    0          
     Persistence Time: 381 hr

    Click to predict properties on the Chemicalize site


    Advertisement