ChemSpider 2D Image | 6-Heptyl-5,6-dihydro-2-pyrone | C12H20O2

6-Heptyl-5,6-dihydro-2-pyrone

  • Molecular FormulaC12H20O2
  • Average mass196.286 Da
  • Monoisotopic mass196.146332 Da
  • ChemSpider ID55709

More details:






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

16400-72-9 [RN]
240-453-3 [EINECS]
2H-Pyran-2-one, 6-heptyl-5,6-dihydro- [ACD/Index Name]
5-hydroxy-2-dodecenoic acid ?-lactone
5-HYDROXY-2-DODECENOIC ACID δ-LACTONE
6-Heptyl-5,6-dihydro-2H-pyran-2-on [German] [ACD/IUPAC Name]
6-Heptyl-5,6-dihydro-2H-pyran-2-one [ACD/IUPAC Name]
6-Heptyl-5,6-dihydro-2H-pyran-2-one [French] [ACD/IUPAC Name]
6-Heptyl-5,6-dihydro-2-pyrone
6-Heptyl-5,6-dihydropyran-2-one
More...

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

407E8N1CFC [DBID]
UNII:407E8N1CFC [DBID]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 318.1±21.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 56.0±3.0 kJ/mol
Flash Point: 130.8±19.5 °C
Index of Refraction: 1.461
Molar Refractivity: 56.9±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.60
ACD/LogD (pH 5.5): 3.93
ACD/BCF (pH 5.5): 568.56
ACD/KOC (pH 5.5): 3261.90
ACD/LogD (pH 7.4): 3.93
ACD/BCF (pH 7.4): 568.56
ACD/KOC (pH 7.4): 3261.90
Polar Surface Area: 26 Å2
Polarizability: 22.6±0.5 10-24cm3
Surface Tension: 31.7±3.0 dyne/cm
Molar Volume: 207.4±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) =  3.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  314.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  19.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000898  (Modified Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  64.91
       log Kow used: 3.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9.6811 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.64E-004  atm-m3/mole
   Group Method:   1.12E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.573E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.33  (KowWin est)
  Log Kaw used:  -1.722  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.052
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9367
   Biowin2 (Non-Linear Model)     :   0.9979
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2039  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0626  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8134
   Biowin6 (MITI Non-Linear Model):   0.8875
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5390
 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):  0.12 Pa (0.000898 mm Hg)
  Log Koa (Koawin est  ): 5.052
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.51E-005 
       Octanol/air (Koa) model:  2.77E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000904 
       Mackay model           :  0.002 
       Octanol/air (Koa) model:  2.21E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  25.5062 E-12 cm3/molecule-sec
      Half-Life =     0.419 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.032 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): 0.00145 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  878.9
      Log Koc:  2.944 

 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 = 1.867 (BCF = 73.7)
       log Kow used: 3.33 (estimated)

 Volatilization from Water:
    Henry LC:  0.000112 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      8.754  hours
    Half-Life from Model Lake :        213  hours   (8.874 days)

 Removal In Wastewater Treatment:
    Total removal:              14.38  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     9.29  percent
    Total to Air:                4.94  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.885           7.1          1000       
   Water     21.1            360          1000       
   Soil      77.4            720          1000       
   Sediment  0.665           3.24e+003    0          
     Persistence Time: 432 hr




                    

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