ChemSpider 2D Image | Bicyclo(4.1.0)hept-3-en-2,5-dione | C7H6O2

Bicyclo(4.1.0)hept-3-en-2,5-dione

  • Molecular FormulaC7H6O2
  • Average mass122.121 Da
  • Monoisotopic mass122.036781 Da
  • ChemSpider ID126224

More details:

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

Bicyclo(4.1.0)hept-3-en-2,5-dione
Bicyclo[4.1.0]hept-3-en-2,5-dion [German] [ACD/IUPAC Name]
Bicyclo[4.1.0]hept-3-en-2,5-dione
Bicyclo[4.1.0]hept-3-ene-2,5-dione [ACD/Index Name] [ACD/IUPAC Name]
Bicyclo[4.1.0]hept-3-ène-2,5-dione [French] [ACD/IUPAC Name]
53735-22-1 [RN]
MFCD18448527

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

Density: 1.3±0.1 g/cm3
Boiling Point: 247.9±20.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 48.5±3.0 kJ/mol
Flash Point: 91.0±18.8 °C
Index of Refraction: 1.574
Molar Refractivity: 30.2±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -1.01
ACD/LogD (pH 5.5): -0.38
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 14.85
ACD/LogD (pH 7.4): -0.38
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 14.85
Polar Surface Area: 34 Å2
Polarizability: 12.0±0.5 10-24cm3
Surface Tension: 51.5±3.0 dyne/cm
Molar Volume: 91.5±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) =  0.69

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  228.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  34.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0987  (Modified Grain method)
    Subcooled liquid VP: 0.121 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):  2.52e+004
       log Kow used: 0.69 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2751.9 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ketones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.86E-009  atm-m3/mole
   Group Method:   5.23E-011  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.293E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.69  (KowWin est)
  Log Kaw used:  -6.932  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.622
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7031
   Biowin2 (Non-Linear Model)     :   0.5911
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8843  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6271  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6413
   Biowin6 (MITI Non-Linear Model):   0.6685
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1359
 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):  16.1 Pa (0.121 mm Hg)
  Log Koa (Koawin est  ): 7.622
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.86E-007 
       Octanol/air (Koa) model:  1.03E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.72E-006 
       Mackay model           :  1.49E-005 
       Octanol/air (Koa) model:  0.000822 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  46.2473 E-12 cm3/molecule-sec
      Half-Life =     0.231 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.775 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 1.08E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.558
      Log Koc:  0.408 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.69 (estimated)

 Volatilization from Water:
    Henry LC:  5.23E-011 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.237E+007  hours   (5.155E+005 days)
    Half-Life from Model Lake :  1.35E+008  hours   (5.623E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       0.0012          5.36         1000       
   Water     36.6            360          1000       
   Soil      63.3            720          1000       
   Sediment  0.0701          3.24e+003    0          
     Persistence Time: 594 hr

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