ChemSpider 2D Image | epsilon-Caprolactone | C6H10O2

ε-Caprolactone

  • Molecular FormulaC6H10O2
  • Average mass114.142 Da
  • Monoisotopic mass114.068077 Da
  • ChemSpider ID9972

More details:

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

ε-Caprolactone
1,6-hexanolide
106919 [Beilstein]
207-938-1 [EINECS]
2-Oxepanon [German] [ACD/IUPAC Name]
2-Oxepanone [ACD/Index Name] [ACD/IUPAC Name]
2-Oxépanone [French] [ACD/IUPAC Name]
502-44-3 [RN]
5-17-09-00034 [Beilstein]
56RE988L1R
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

167363_ALDRICH [DBID]
21510_FLUKA [DBID]
241296_ALDRICH [DBID]
bmse000493 [DBID]
BRN 0106919 [DBID]
c0059 [DBID]
C01880 [DBID]
CHEBI:17915 [DBID]
CHEMBL373123 [DBID]
HSDB 5670 [DBID]
More...

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

Density: 1.0±0.1 g/cm3
Boiling Point: 225.4±8.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.4 mmHg at 25°C
Enthalpy of Vaporization: 46.2±3.0 kJ/mol
Flash Point: 109.4±0.0 °C
Index of Refraction: 1.439
Molar Refractivity: 29.4±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 0.36
ACD/LogD (pH 5.5): 0.25
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 32.64
ACD/LogD (pH 7.4): 0.25
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 32.64
Polar Surface Area: 26 Å2
Polarizability: 11.7±0.5 10-24cm3
Surface Tension: 32.2±3.0 dyne/cm
Molar Volume: 111.7±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) =  0.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  220.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -21.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.169  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -18 deg C
    BP  (exp database):  215 deg C
    VP  (exp database):  1.35E-01 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2.786e+004
       log Kow used: 0.68 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  16914 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.81E-004  atm-m3/mole
   Group Method:   3.62E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  9.111E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.68  (KowWin est)
  Log Kaw used:  -2.131  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  2.811
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8674
   Biowin2 (Non-Linear Model)     :   0.9958
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0871  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9120  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8149
   Biowin6 (MITI Non-Linear Model):   0.9458
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4079
 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):  18 Pa (0.135 mm Hg)
  Log Koa (Koawin est  ): 2.811
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.67E-007 
       Octanol/air (Koa) model:  1.59E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.02E-006 
       Mackay model           :  1.33E-005 
       Octanol/air (Koa) model:  1.27E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   6.4334 E-12 cm3/molecule-sec
      Half-Life =     1.663 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    19.951 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 9.68E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  24.27
      Log Koc:  1.385 

 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: 0.68 (estimated)

 Volatilization from Water:
    Henry LC:  3.62E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      18.37  hours
    Half-Life from Model Lake :        290  hours   (12.08 days)

 Removal In Wastewater Treatment:
    Total removal:               3.77  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.74  percent
    Total to Air:                1.93  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       5.46            39.9         1000       
   Water     45.4            360          1000       
   Soil      49              720          1000       
   Sediment  0.0869          3.24e+003    0          
     Persistence Time: 303 hr

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