ChemSpider 2D Image | Parasorbic Acid | C6H8O2

Parasorbic Acid

  • Molecular FormulaC6H8O2
  • Average mass112.127 Da
  • Monoisotopic mass112.052429 Da
  • ChemSpider ID23250

More details:

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

108-54-3 [RN]
2H-Pyran-2-one, 5,6-dihydro-6-methyl- [ACD/Index Name]
5,6-DIHYDRO-6-METHYL-2H-PYRAN-2-ONE
6-Methyl-5,6-dihydro-2H-pyran-2-on [German] [ACD/IUPAC Name]
6-Methyl-5,6-dihydro-2H-pyran-2-one [ACD/IUPAC Name]
6-Méthyl-5,6-dihydro-2H-pyran-2-one [French] [ACD/IUPAC Name]
Parasorbic Acid
2-Hexen-5,1-olide
2-Hexenoic acid, 5-hydroxy-, δ-lactone
2H-Pyran-2-one, 5,6-dihydro-6-methyl- (8CI)(9CI)
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BRN 0080685 [DBID]
C08502 [DBID]
DCN48OUK3T [DBID]
NSC 24508 [DBID]
NSC24508 [DBID]

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 227.7±19.0 °C at 760 mmHg
    Vapour Pressure: 0.1±0.4 mmHg at 25°C
    Enthalpy of Vaporization: 46.4±3.0 kJ/mol
    Flash Point: 86.0±18.9 °C
    Index of Refraction: 1.455
    Molar Refractivity: 29.1±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 0.41
    ACD/LogD (pH 5.5): 0.56
    ACD/BCF (pH 5.5): 1.58
    ACD/KOC (pH 5.5): 48.34
    ACD/LogD (pH 7.4): 0.56
    ACD/BCF (pH 7.4): 1.58
    ACD/KOC (pH 7.4): 48.34
    Polar Surface Area: 26 Å2
    Polarizability: 11.5±0.5 10-24cm3
    Surface Tension: 30.3±3.0 dyne/cm
    Molar Volume: 107.3±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) =  0.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  215.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -22.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.163  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  < 25 deg C
    BP  (exp database):  121 @ 22 mm Hg deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  4.992e+004
       log Kow used: 0.39 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9222.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.48E-005  atm-m3/mole
   Group Method:   1.41E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.817E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.39  (KowWin est)
  Log Kaw used:  -2.460  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  2.850
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8683
   Biowin2 (Non-Linear Model)     :   0.9959
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0916  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9149  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7673
   Biowin6 (MITI Non-Linear Model):   0.8719
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7008
 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):  20.1 Pa (0.151 mm Hg)
  Log Koa (Koawin est  ): 2.850
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.49E-007 
       Octanol/air (Koa) model:  1.74E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.38E-006 
       Mackay model           :  1.19E-005 
       Octanol/air (Koa) model:  1.39E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  16.4140 E-12 cm3/molecule-sec
      Half-Life =     0.652 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.820 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 Hrs
   Fraction sorbed to airborne particulates (phi): 8.65E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  21.31
      Log Koc:  1.329 

 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: 0.39 (estimated)

 Volatilization from Water:
    Henry LC:  1.41E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      45.05  hours   (1.877 days)
    Half-Life from Model Lake :      580.2  hours   (24.18 days)

 Removal In Wastewater Treatment:
    Total removal:               2.63  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  percent
    Total to Air:                0.78  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.53            9.49         1000       
   Water     47.4            360          1000       
   Soil      51              720          1000       
   Sediment  0.0887          3.24e+003    0          
     Persistence Time: 318 hr

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