ChemSpider 2D Image | 3-Propyltetrahydro-2H-pyran-2-one | C8H14O2

3-Propyltetrahydro-2H-pyran-2-one

  • Molecular FormulaC8H14O2
  • Average mass142.196 Da
  • Monoisotopic mass142.099380 Da
  • ChemSpider ID82023

More details:

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

22791-77-1 [RN]
245-223-6 [EINECS]
2H-Pyran-2-one, tetrahydro-3-propyl- [ACD/Index Name]
3-Propyltetrahydro-2H-pyran-2-on [German] [ACD/IUPAC Name]
3-Propyltetrahydro-2H-pyran-2-one [ACD/IUPAC Name]
3-Propyltétrahydro-2H-pyran-2-one [French] [ACD/IUPAC Name]
tetrahydro-3-propyl-2H-pyran-2-one
23400-85-3 [RN]
2-PROPYL-5-HYDROXYPENTANOLACTONE
3-propyloxan-2-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

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

Density: 1.0±0.1 g/cm3
Boiling Point: 239.8±8.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 47.7±3.0 kJ/mol
Flash Point: 92.2±15.9 °C
Index of Refraction: 1.436
Molar Refractivity: 38.8±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.36
ACD/LogD (pH 5.5): 1.66
ACD/BCF (pH 5.5): 10.73
ACD/KOC (pH 5.5): 190.20
ACD/LogD (pH 7.4): 1.66
ACD/BCF (pH 7.4): 10.73
ACD/KOC (pH 7.4): 190.20
Polar Surface Area: 26 Å2
Polarizability: 15.4±0.5 10-24cm3
Surface Tension: 29.2±3.0 dyne/cm
Molar Volume: 148.1±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) =  1.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  249.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -2.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0273  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  3632
       log Kow used: 1.59 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1152.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.19E-004  atm-m3/mole
   Group Method:   1.12E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.406E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.59  (KowWin est)
  Log Kaw used:  -1.885  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.475
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8540
   Biowin2 (Non-Linear Model)     :   0.9938
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0251  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8715  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8037
   Biowin6 (MITI Non-Linear Model):   0.9109
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6598
 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):  3.55 Pa (0.0266 mm Hg)
  Log Koa (Koawin est  ): 3.475
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.46E-007 
       Octanol/air (Koa) model:  7.33E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.06E-005 
       Mackay model           :  6.77E-005 
       Octanol/air (Koa) model:  5.86E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   8.3032 E-12 cm3/molecule-sec
      Half-Life =     1.288 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    15.458 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 4.91E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  77.53
      Log Koc:  1.889 

 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 = 0.520 (BCF = 3.315)
       log Kow used: 1.59 (estimated)

 Volatilization from Water:
    Henry LC:  0.000112 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      7.451  hours
    Half-Life from Model Lake :      181.3  hours   (7.553 days)

 Removal In Wastewater Treatment:
    Total removal:               7.30  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.82  percent
    Total to Air:                5.39  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       5.74            30.9         1000       
   Water     37.6            360          1000       
   Soil      56.6            720          1000       
   Sediment  0.094           3.24e+003    0          
     Persistence Time: 285 hr

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