ChemSpider 2D Image | 3-Hexenyl 2-methylbutyrate | C11H20O2

3-Hexenyl 2-methylbutyrate

  • Molecular FormulaC11H20O2
  • Average mass184.275 Da
  • Monoisotopic mass184.146332 Da
  • ChemSpider ID55388

More details:

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

10094-41-4 [RN]
233-224-4 [EINECS]
2-Méthylbutanoate de 3-hexén-1-yle [French] [ACD/IUPAC Name]
3-Hexen-1-yl 2-methylbutanoate [ACD/IUPAC Name]
3-Hexen-1-yl-2-methylbutanoat [German] [ACD/IUPAC Name]
3-Hexenyl 2-methylbutanoate
3-Hexenyl 2-methylbutyrate
3U3OVY2&1 [WLN]
Butanoic acid, 2-methyl-, 3-hexen-1-yl ester [ACD/Index Name]
Hex-3-en-1-yl 2-methylbutanoate
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 0.9±0.1 g/cm3
Boiling Point: 231.8±19.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.5 mmHg at 25°C
Enthalpy of Vaporization: 46.8±3.0 kJ/mol
Flash Point: 83.3±0.0 °C
Index of Refraction: 1.441
Molar Refractivity: 54.8±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.83
ACD/LogD (pH 5.5): 3.41
ACD/BCF (pH 5.5): 229.07
ACD/KOC (pH 5.5): 1701.66
ACD/LogD (pH 7.4): 3.41
ACD/BCF (pH 7.4): 229.07
ACD/KOC (pH 7.4): 1701.66
Polar Surface Area: 26 Å2
Polarizability: 21.7±0.5 10-24cm3
Surface Tension: 28.4±3.0 dyne/cm
Molar Volume: 207.6±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) =  4.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  224.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -9.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.106  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  19.61
       log Kow used: 4.01 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  52.581 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.49E-003  atm-m3/mole
   Group Method:   7.22E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.311E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.01  (KowWin est)
  Log Kaw used:  -1.215  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.225
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9424
   Biowin2 (Non-Linear Model)     :   0.9982
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2305  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0799  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6682
   Biowin6 (MITI Non-Linear Model):   0.7999
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2426
 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):  13.2 Pa (0.0989 mm Hg)
  Log Koa (Koawin est  ): 5.225
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.28E-007 
       Octanol/air (Koa) model:  4.12E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  8.22E-006 
       Mackay model           :  1.82E-005 
       Octanol/air (Koa) model:  3.3E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  62.7113 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  70.3113 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    2.047 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.825 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): 1.32E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  418
      Log Koc:  2.621 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.132E-002  L/mol-sec
  Kb Half-Life at pH 8:       1.941  years  
  Kb Half-Life at pH 7:      19.408  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.390 (BCF = 245.7)
       log Kow used: 4.01 (estimated)

 Volatilization from Water:
    Henry LC:  0.000722 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      2.486  hours
    Half-Life from Model Lake :      140.9  hours   (5.873 days)

 Removal In Wastewater Treatment:
    Total removal:              44.52  percent
    Total biodegradation:        0.27  percent
    Total sludge adsorption:    27.53  percent
    Total to Air:               16.72  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.225           1.39         1000       
   Water     16.8            360          1000       
   Soil      80.8            720          1000       
   Sediment  2.18            3.24e+003    0          
     Persistence Time: 415 hr

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