ChemSpider 2D Image | 2H-Cyclohepta(b)furan-2-one | C9H6O2

2H-Cyclohepta(b)furan-2-one

  • Molecular FormulaC9H6O2
  • Average mass146.143 Da
  • Monoisotopic mass146.036774 Da
  • ChemSpider ID287616

More details:






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

{2H-Cyclohepta[b]furan-2-one}
2H-Cyclohepta(b)furan-2-one
2H-Cyclohepta[b]furan-2-on [German] [ACD/IUPAC Name]
2H-Cyclohepta[b]furan-2-one [ACD/Index Name] [ACD/IUPAC Name]
2H-Cyclohepta[b]furan-2-one [French] [ACD/Index Name] [ACD/IUPAC Name]
4481-35-0 [RN]

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

AIDS128615 [DBID]
AIDS-128615 [DBID]
NSC 291559 [DBID]
NSC291559 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 444.8±14.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 70.3±3.0 kJ/mol
Flash Point: 188.2±17.5 °C
Index of Refraction: 1.616
Molar Refractivity: 40.7±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 0.43
ACD/LogD (pH 5.5): 1.86
ACD/BCF (pH 5.5): 15.12
ACD/KOC (pH 5.5): 243.16
ACD/LogD (pH 7.4): 1.86
ACD/BCF (pH 7.4): 15.12
ACD/KOC (pH 7.4): 243.16
Polar Surface Area: 26 Å2
Polarizability: 16.1±0.5 10-24cm3
Surface Tension: 44.1±5.0 dyne/cm
Molar Volume: 116.4±5.0 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) =  0.95

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  286.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  39.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00299  (Modified Grain method)
    Subcooled liquid VP: 0.00405 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):  1.224e+004
       log Kow used: 0.95 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1182.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.46E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.698E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.95  (KowWin est)
  Log Kaw used:  -1.998  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  2.948
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8521
   Biowin2 (Non-Linear Model)     :   0.9934
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0164  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8658  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6582
   Biowin6 (MITI Non-Linear Model):   0.7158
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5668
 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):  0.54 Pa (0.00405 mm Hg)
  Log Koa (Koawin est  ): 2.948
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.56E-006 
       Octanol/air (Koa) model:  2.18E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000201 
       Mackay model           :  0.000444 
       Octanol/air (Koa) model:  1.74E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 178.1143 E-12 cm3/molecule-sec
      Half-Life =     0.060 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.721 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.620000 E-17 cm3/molecule-sec
      Half-Life =     0.707 Days (at 7E11 mol/cm3)
      Half-Life =     16.978 Hrs
   Fraction sorbed to airborne particulates (phi): 0.000322 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  146.1
      Log Koc:  2.165 

 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: 0.95 (estimated)

 Volatilization from Water:
    Henry LC:  0.000246 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      4.111  hours
    Half-Life from Model Lake :      146.2  hours   (6.092 days)

 Removal In Wastewater Treatment:
    Total removal:              12.15  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.63  percent
    Total to Air:               10.43  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.725           1.33         1000       
   Water     53.8            360          1000       
   Soil      45.4            720          1000       
   Sediment  0.107           3.24e+003    0          
     Persistence Time: 171 hr




                    

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