ChemSpider 2D Image | 3-Hexenyl benzoate | C13H16O2

3-Hexenyl benzoate

  • Molecular FormulaC13H16O2
  • Average mass204.265 Da
  • Monoisotopic mass204.115036 Da
  • ChemSpider ID30410

More details:

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

276-454-0 [EINECS]
3-Hexen-1-ol, benzoate [ACD/Index Name]
3-Hexen-1-yl benzoate [ACD/IUPAC Name]
3-Hexen-1-yl-benzoat [German] [ACD/IUPAC Name]
3-Hexenyl benzoate
72200-74-9 [RN]
Benzoate de 3-hexén-1-yle [French] [ACD/IUPAC Name]
Hex-3-en-1-yl benzoate
25152-85-6 [RN]
benzoic acid hex-3-enyl ester
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.0±0.1 g/cm3
    Boiling Point: 290.8±19.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 53.0±3.0 kJ/mol
    Flash Point: 130.4±7.7 °C
    Index of Refraction: 1.514
    Molar Refractivity: 61.2±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 4.53
    ACD/LogD (pH 5.5): 4.16
    ACD/BCF (pH 5.5): 846.95
    ACD/KOC (pH 5.5): 4338.71
    ACD/LogD (pH 7.4): 4.16
    ACD/BCF (pH 7.4): 846.95
    ACD/KOC (pH 7.4): 4338.71
    Polar Surface Area: 26 Å2
    Polarizability: 24.3±0.5 10-24cm3
    Surface Tension: 36.0±3.0 dyne/cm
    Molar Volume: 203.5±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) =  4.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  289.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  41.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00238  (Modified Grain method)
    Subcooled liquid VP: 0.00334 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  13.95
       log Kow used: 4.07 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  23.944 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.26E-004  atm-m3/mole
   Group Method:   2.56E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.586E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.07  (KowWin est)
  Log Kaw used:  -2.288  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.358
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0610
   Biowin2 (Non-Linear Model)     :   0.9996
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2083  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0559  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6503
   Biowin6 (MITI Non-Linear Model):   0.7389
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2826
 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):  0.445 Pa (0.00334 mm Hg)
  Log Koa (Koawin est  ): 6.358
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.74E-006 
       Octanol/air (Koa) model:  5.6E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000243 
       Mackay model           :  0.000539 
       Octanol/air (Koa) model:  4.48E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  61.1185 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  68.7185 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    2.100 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.868 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): 0.000391 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1655
      Log Koc:  3.219 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.941E-002  L/mol-sec
  Kb Half-Life at pH 8:     272.761  days   
  Kb Half-Life at pH 7:       7.468  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.433 (BCF = 271)
       log Kow used: 4.07 (estimated)

 Volatilization from Water:
    Henry LC:  2.56E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      34.15  hours   (1.423 days)
    Half-Life from Model Lake :      492.3  hours   (20.51 days)

 Removal In Wastewater Treatment:
    Total removal:              34.11  percent
    Total biodegradation:        0.34  percent
    Total sludge adsorption:    32.84  percent
    Total to Air:                0.92  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.153           1.41         1000       
   Water     22.5            360          1000       
   Soil      74.1            720          1000       
   Sediment  3.33            3.24e+003    0          
     Persistence Time: 466 hr

    Click to predict properties on the Chemicalize site


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