ChemSpider 2D Image | (3E)-3-Hexen-1-yl (2Z)-2-methyl-2-pentenoate | C12H20O2

(3E)-3-Hexen-1-yl (2Z)-2-methyl-2-pentenoate

  • Molecular FormulaC12H20O2
  • Average mass196.286 Da
  • Monoisotopic mass196.146332 Da
  • ChemSpider ID4945997
  • Double-bond stereo - Double-bond stereo


More details:






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

(2Z)-2-Méthyl-2-penténoate de (3E)-3-hexén-1-yle [French] [ACD/IUPAC Name]
(3E)-3-Hexen-1-yl (2Z)-2-methyl-2-pentenoate [ACD/IUPAC Name]
(3E)-3-Hexen-1-yl-(2Z)-2-methyl-2-pentenoat [German] [ACD/IUPAC Name]
2-Pentenoic acid, 2-methyl-, (3E)-3-hexen-1-yl ester, (2Z)- [ACD/Index Name]
(3E)-HEX-3-EN-1-YL (2Z)-2-METHYLPENT-2-ENOATE
278-511-5 [EINECS]
2-Pentenoic acid, 2-methyl-, (3Z)-3-hexenyl ester
76649-17-7 [RN]
cis-3-hexen-1yl 2-methylpent-2-en-1-oate
cis-3-Hexenyl 2-methyl-2-pentenoate

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

Density: 0.9±0.1 g/cm3
Boiling Point: 263.1±19.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 50.1±3.0 kJ/mol
Flash Point: 116.6±12.6 °C
Index of Refraction: 1.459
Molar Refractivity: 59.4±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.73
ACD/LogD (pH 5.5): 3.99
ACD/BCF (pH 5.5): 630.83
ACD/KOC (pH 5.5): 3513.82
ACD/LogD (pH 7.4): 3.99
ACD/BCF (pH 7.4): 630.83
ACD/KOC (pH 7.4): 3513.82
Polar Surface Area: 26 Å2
Polarizability: 23.5±0.5 10-24cm3
Surface Tension: 29.2±3.0 dyne/cm
Molar Volume: 217.1±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) =  4.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  253.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  2.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0223  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  7.69
       log Kow used: 4.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  35.283 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.09E-003  atm-m3/mole
   Group Method:   6.89E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  7.490E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.42  (KowWin est)
  Log Kaw used:  -1.351  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.771
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9367
   Biowin2 (Non-Linear Model)     :   0.9979
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2039  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0626  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6894
   Biowin6 (MITI Non-Linear Model):   0.7626
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3349
 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):  2.93 Pa (0.022 mm Hg)
  Log Koa (Koawin est  ): 5.771
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.02E-006 
       Octanol/air (Koa) model:  1.45E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.69E-005 
       Mackay model           :  8.18E-005 
       Octanol/air (Koa) model:  1.16E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  92.1405 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  99.7405 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.393 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.287 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    20.393749 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    27.393749 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     1.349 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     1.004 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 5.94E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  771
      Log Koc:  2.887 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.522E-003  L/mol-sec
  Kb Half-Life at pH 8:      14.428  years  
  Kb Half-Life at pH 7:     144.275  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.703 (BCF = 504.4)
       log Kow used: 4.42 (estimated)

 Volatilization from Water:
    Henry LC:  0.000689 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       2.62  hours
    Half-Life from Model Lake :      146.1  hours   (6.086 days)

 Removal In Wastewater Treatment:
    Total removal:              59.46  percent
    Total biodegradation:        0.43  percent
    Total sludge adsorption:    47.86  percent
    Total to Air:               11.17  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.138           0.909        1000       
   Water     16              360          1000       
   Soil      78.8            720          1000       
   Sediment  5.12            3.24e+003    0          
     Persistence Time: 434 hr




                    

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