ChemSpider 2D Image | 3-Heptyl-5-methyldihydrofuran-2(3H)-one | C12H22O2

3-Heptyl-5-methyldihydrofuran-2(3H)-one

  • Molecular FormulaC12H22O2
  • Average mass198.302 Da
  • Monoisotopic mass198.161987 Da
  • ChemSpider ID55840

More details:

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

126653 [Beilstein]
2(3H)-Furanone, 3-heptyldihydro-5-methyl- [ACD/Index Name]
255-141-2 [EINECS]
3-Heptyl-5-methyldihydro-2(3H)-furanon [German] [ACD/IUPAC Name]
3-Heptyl-5-methyldihydro-2(3H)-furanone
3-Heptyl-5-méthyldihydro-2(3H)-furanone [French] [ACD/IUPAC Name]
3-Heptyl-5-methyldihydrofuran-2(3H)-one [ACD/IUPAC Name]
3-Heptyldihydro-5-methyl-2(3H)-furanone
3-Heptyldihydro-5-methylfuran-2(3H)-one [ACD/IUPAC Name]
40923-64-6 [RN]
More...

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

B5Z5UJR56Z [DBID]
UNII:B5Z5UJR56Z [DBID]
FEMA No. 3350 [DBID]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 289.7±8.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 52.9±3.0 kJ/mol
Flash Point: 117.1±15.9 °C
Index of Refraction: 1.443
Molar Refractivity: 57.4±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.41
ACD/LogD (pH 5.5): 3.56
ACD/BCF (pH 5.5): 298.31
ACD/KOC (pH 5.5): 2055.76
ACD/LogD (pH 7.4): 3.56
ACD/BCF (pH 7.4): 298.31
ACD/KOC (pH 7.4): 2055.76
Polar Surface Area: 26 Å2
Polarizability: 22.7±0.5 10-24cm3
Surface Tension: 29.1±3.0 dyne/cm
Molar Volume: 216.4±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) =  3.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  307.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  17.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00132  (Modified Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  48
       log Kow used: 3.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.4092 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.90E-004  atm-m3/mole
   Group Method:   7.39E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  7.176E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.48  (KowWin est)
  Log Kaw used:  -1.393  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.873
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9357
   Biowin2 (Non-Linear Model)     :   0.9978
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1995  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0597  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8078
   Biowin6 (MITI Non-Linear Model):   0.8630
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6459
 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  ): 4.873
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.7E-005 
       Octanol/air (Koa) model:  1.83E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000615 
       Mackay model           :  0.00136 
       Octanol/air (Koa) model:  1.47E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  12.4788 E-12 cm3/molecule-sec
      Half-Life =     0.857 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.286 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    :  787.8
      Log Koc:  2.896 

 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 = 1.976 (BCF = 94.72)
       log Kow used: 3.48 (estimated)

 Volatilization from Water:
    Henry LC:  0.000739 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      2.553  hours
    Half-Life from Model Lake :      145.9  hours   (6.08 days)

 Removal In Wastewater Treatment:
    Total removal:              32.49  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:    11.04  percent
    Total to Air:               21.30  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.86            20.6         1000       
   Water     17.7            360          1000       
   Soil      78.6            720          1000       
   Sediment  0.756           3.24e+003    0          
     Persistence Time: 396 hr

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