ChemSpider 2D Image | 7-Hexyloxepan-2-one | C12H22O2

7-Hexyloxepan-2-one

  • Molecular FormulaC12H22O2
  • Average mass198.302 Da
  • Monoisotopic mass198.161987 Da
  • ChemSpider ID55710

More details:

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

16429-21-3 [RN]
240-483-7 [EINECS]
2-Oxepanone, 7-hexyl- [ACD/Index Name]
4389436 [Beilstein]
7-Hexyl-2-oxepanon [German] [ACD/IUPAC Name]
7-Hexyl-2-oxepanone
7-Hexyl-2-oxépanone [French] [ACD/IUPAC Name]
7-Hexyloxepan-2-one [ACD/IUPAC Name]
T7OVTJ G6 [WLN]
ε-Dodecalactone
More...

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

UNII:Y9M87BIY21 [DBID]
Y9M87BIY21 [DBID]
BRN 4389436 [DBID]
FEMA No. 3610 [DBID]
  • Experimental Physico-chemical Properties
  • Gas Chromatography

    • Retention Index (Kovats):

      1623 (estimated with error: 47) NIST Spectra mainlib_108822

    • Retention Index (Normal Alkane):

      2264 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 40 C; End T: 220 C; Start time: 5 min; CAS no: 16429213; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Lopez, R.; Ezpeleta, E.; Sanchez, I.; Cacho, J.; Ferreira, V., Analysis of the aroma intensities of volatile compounds released from mild acid hydrolysates of odourless precursors extracted from Tempranillo and Grenache grapes using gas chromatography-olfactometry, Food Chem., 88, 2004, 95-103.) NIST Spectra nist ri

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

Density: 0.9±0.1 g/cm3
Boiling Point: 295.7±8.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 53.5±3.0 kJ/mol
Flash Point: 120.0±15.9 °C
Index of Refraction: 1.445
Molar Refractivity: 57.3±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.51
ACD/LogD (pH 5.5): 3.35
ACD/BCF (pH 5.5): 208.40
ACD/KOC (pH 5.5): 1590.26
ACD/LogD (pH 7.4): 3.35
ACD/BCF (pH 7.4): 208.40
ACD/KOC (pH 7.4): 1590.26
Polar Surface Area: 26 Å2
Polarizability: 22.7±0.5 10-24cm3
Surface Tension: 30.2±3.0 dyne/cm
Molar Volume: 215.3±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) =  3.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  314.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  15.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000925  (Modified Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  41.54
       log Kow used: 3.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  18.369 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:   4.77E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.810E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.55  (KowWin est)
  Log Kaw used:  -1.393  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.943
      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)    :   0.8048
   Biowin6 (MITI Non-Linear Model):   0.9030
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3000
 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):  0.123 Pa (0.000925 mm Hg)
  Log Koa (Koawin est  ): 4.943
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.43E-005 
       Octanol/air (Koa) model:  2.15E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000878 
       Mackay model           :  0.00194 
       Octanol/air (Koa) model:  1.72E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  16.2596 E-12 cm3/molecule-sec
      Half-Life =     0.658 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.894 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00141 (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 = 2.033 (BCF = 107.9)
       log Kow used: 3.55 (estimated)

 Volatilization from Water:
    Henry LC:  0.000477 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      3.165  hours
    Half-Life from Model Lake :      152.6  hours   (6.359 days)

 Removal In Wastewater Treatment:
    Total removal:              28.28  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    12.93  percent
    Total to Air:               15.19  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.13            15.8         1000       
   Water     17.9            360          1000       
   Soil      79.1            720          1000       
   Sediment  0.879           3.24e+003    0          
     Persistence Time: 411 hr

Click to predict properties on the Chemicalize site


Advertisement