ChemSpider 2D Image | Liffarome | C8H14O3

Liffarome

  • Molecular FormulaC8H14O3
  • Average mass158.195 Da
  • Monoisotopic mass158.094299 Da
  • ChemSpider ID4517658

  • Double-bond stereo - Double-bond stereo

More details:

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

(3Z)-3-Hexen-1-yl methyl carbonate [ACD/IUPAC Name]
(3Z)-3-Hexen-1-yl-methylcarbonat [German] [ACD/IUPAC Name]
(3Z)-Hex-3-en-1-yl methyl carbonate
(Z)-Hex-3-en-1-yl methyl carbonate
266-797-4 [EINECS]
67633-96-9 [RN]
Carbonate de (3Z)-3-hexén-1-yle et de méthyle [French] [ACD/IUPAC Name]
Carbonic acid, (3Z)-3-hexen-1-yl methyl ester [ACD/Index Name]
Carbonic acid, (3Z)-3-hexenyl methyl ester
Carbonic acid, 3-hexenyl methyl ester, (Z)-
More...
  • Miscellaneous

    • Chemical Class:

      A carbonate ester that is dimethyl carbonate in which one of the methyl groups has been replaced by a (<stereo>Z</stereo>)-hex-3-en-1-yl group. It has a floral scent and is used in the production of f ruit or vegetable-like flavour additives. ChEBI CHEBI:132845
      A carbonate ester that is dimethyl carbonate in which one of the methyl groups has been replaced by a (Z)-hex-3-en-1-yl group. It has a floral scent and is used in the production of f; ruit or vegetab le-like flavour additives. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:132845
      A carbonate ester that is dimethyl carbonate in which one of the methyl groups has been replaced by a (Z)-hex-3-en-1-yl group. It has a floral scent and is used in the production of fruit or vegetable -like flavour additives. ChEBI CHEBI:132845
  • Gas Chromatography

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

Density: 1.0±0.1 g/cm3
Boiling Point: 184.8±19.0 °C at 760 mmHg
Vapour Pressure: 0.7±0.4 mmHg at 25°C
Enthalpy of Vaporization: 42.1±3.0 kJ/mol
Flash Point: 66.8±10.6 °C
Index of Refraction: 1.434
Molar Refractivity: 42.7±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.48
ACD/LogD (pH 5.5): 1.82
ACD/BCF (pH 5.5): 14.32
ACD/KOC (pH 5.5): 233.94
ACD/LogD (pH 7.4): 1.82
ACD/BCF (pH 7.4): 14.32
ACD/KOC (pH 7.4): 233.94
Polar Surface Area: 36 Å2
Polarizability: 16.9±0.5 10-24cm3
Surface Tension: 29.4±3.0 dyne/cm
Molar Volume: 164.0±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) =  2.47

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  213.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -60.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.187  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  537.8
       log Kow used: 2.47 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  681.74 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.25E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.238E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.47  (KowWin est)
  Log Kaw used:  -1.036  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.506
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7807
   Biowin2 (Non-Linear Model)     :   0.9312
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1479  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8886  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4029
   Biowin6 (MITI Non-Linear Model):   0.3414
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2901
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  23.1 Pa (0.173 mm Hg)
  Log Koa (Koawin est  ): 3.506
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.3E-007 
       Octanol/air (Koa) model:  7.87E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.7E-006 
       Mackay model           :  1.04E-005 
       Octanol/air (Koa) model:  6.3E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  60.7058 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  68.3058 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    2.114 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.879 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.000000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    20.000000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     2.116 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     1.375 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 7.55E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  176.2
      Log Koc:  2.246 

 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 = 1.205 (BCF = 16.03)
       log Kow used: 2.47 (estimated)

 Volatilization from Water:
    Henry LC:  0.00225 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.611  hours
    Half-Life from Model Lake :        123  hours   (5.127 days)

 Removal In Wastewater Treatment:
    Total removal:              48.65  percent
    Total biodegradation:        0.06  percent
    Total sludge adsorption:     1.98  percent
    Total to Air:               46.62  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.946           1.41         1000       
   Water     42.9            360          1000       
   Soil      55.9            720          1000       
   Sediment  0.285           3.24e+003    0          
     Persistence Time: 153 hr

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