ChemSpider 2D Image | 3,4,5,6,7,8-Hexahydrocoumarin | C9H12O2

3,4,5,6,7,8-Hexahydrocoumarin

  • Molecular FormulaC9H12O2
  • Average mass152.190 Da
  • Monoisotopic mass152.083725 Da
  • ChemSpider ID62895

More details:

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

3,4,5,6,7,8-Hexahydrocoumarin
211-851-4 [EINECS]
23DDW3J2FU
2H-1-Benzopyran-2-one, 3,4,5,6,7,8-hexahydro- [ACD/Index Name]
3,4,5,6,7,8-hexahydro-2H-1-benzopyran-2-one
3,4,5,6,7,8-Hexahydro-2H-chromen-2-on [German] [ACD/IUPAC Name]
3,4,5,6,7,8-Hexahydro-2H-chromen-2-one [ACD/IUPAC Name]
3,4,5,6,7,8-Hexahydro-2H-chromén-2-one [French] [ACD/IUPAC Name]
700-82-3 [RN]
Hexahydrocoumarin
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AI3-28144 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 294.5±19.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 53.4±3.0 kJ/mol
    Flash Point: 119.5±18.9 °C
    Index of Refraction: 1.512
    Molar Refractivity: 40.9±0.4 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 2.38
    ACD/LogD (pH 5.5): 2.31
    ACD/BCF (pH 5.5): 33.35
    ACD/KOC (pH 5.5): 428.35
    ACD/LogD (pH 7.4): 2.31
    ACD/BCF (pH 7.4): 33.35
    ACD/KOC (pH 7.4): 428.35
    Polar Surface Area: 26 Å2
    Polarizability: 16.2±0.5 10-24cm3
    Surface Tension: 37.3±5.0 dyne/cm
    Molar Volume: 136.4±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) =  1.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  280.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  36.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0044  (Modified Grain method)
    Subcooled liquid VP: 0.0056 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):  1653
       log Kow used: 1.93 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1964 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.54E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.330E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.93  (KowWin est)
  Log Kaw used:  -1.201  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.131
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8493
   Biowin2 (Non-Linear Model)     :   0.9928
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0031  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8571  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7215
   Biowin6 (MITI Non-Linear Model):   0.8805
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2879
 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):  0.747 Pa (0.0056 mm Hg)
  Log Koa (Koawin est  ): 3.131
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.02E-006 
       Octanol/air (Koa) model:  3.32E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000145 
       Mackay model           :  0.000321 
       Octanol/air (Koa) model:  2.66E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 116.6287 E-12 cm3/molecule-sec
      Half-Life =     0.092 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.101 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    48.059372 E-17 cm3/molecule-sec
      Half-Life =     0.024 Days (at 7E11 mol/cm3)
      Half-Life =     34.337 Min
   Fraction sorbed to airborne particulates (phi): 0.000233 (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 = 0.790 (BCF = 6.161)
       log Kow used: 1.93 (estimated)

 Volatilization from Water:
    Henry LC:  0.00154 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.728  hours
    Half-Life from Model Lake :      122.3  hours   (5.095 days)

 Removal In Wastewater Treatment:
    Total removal:              39.75  percent
    Total biodegradation:        0.07  percent
    Total sludge adsorption:     1.46  percent
    Total to Air:               38.23  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.415           0.454        1000       
   Water     57.2            360          1000       
   Soil      42.2            720          1000       
   Sediment  0.188           3.24e+003    0          
     Persistence Time: 118 hr

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