ChemSpider 2D Image | Hexyl 2-methyl-3-pentenoate | C12H22O2

Hexyl 2-methyl-3-pentenoate

  • Molecular FormulaC12H22O2
  • Average mass198.302 Da
  • Monoisotopic mass198.161987 Da
  • ChemSpider ID4896705
  • Double-bond stereo - Double-bond stereo


More details:






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

(3E)-2-Méthyl-3-penténoate d'hexyle [French] [ACD/IUPAC Name]
(3E)-hexyl 2-methyl-3-pentenoate
3-Pentenoic acid, 2-methyl-, hexyl ester, (3E)- [ACD/Index Name]
58625-95-9 [RN]
Hexyl (3E)-2-methyl-3-pentenoate [ACD/IUPAC Name]
Hexyl (3E)-2-methylpent-3-enoate
Hexyl (E)-2-methyl-3-pentenoate
Hexyl 2-methyl-3-pentenoate [ACD/IUPAC Name]
HEXYL 2-METHYL-3-PENTENOATE, (3E)-
hexyl 2-methylpent-3-en-1-oate
More...

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

6ZQ9AGD3IS [DBID]
UNII:6ZQ9AGD3IS [DBID]
FEMA No. 3693 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 0.9±0.1 g/cm3
Boiling Point: 247.2±9.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 48.4±3.0 kJ/mol
Flash Point: 80.4±17.1 °C
Index of Refraction: 1.443
Molar Refractivity: 59.4±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 4.53
ACD/LogD (pH 5.5): 4.39
ACD/BCF (pH 5.5): 1275.38
ACD/KOC (pH 5.5): 5815.88
ACD/LogD (pH 7.4): 4.39
ACD/BCF (pH 7.4): 1275.38
ACD/KOC (pH 7.4): 5815.88
Polar Surface Area: 26 Å2
Polarizability: 23.6±0.5 10-24cm3
Surface Tension: 28.8±3.0 dyne/cm
Molar Volume: 224.1±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) =  4.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  242.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  1.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0406  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  6.351
       log Kow used: 4.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  16.431 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.98E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.668E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.50  (KowWin est)
  Log Kaw used:  -1.092  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.592
      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)    :   0.6759
   Biowin6 (MITI Non-Linear Model):   0.8038
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2685
 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):  5.21 Pa (0.0391 mm Hg)
  Log Koa (Koawin est  ): 5.592
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.75E-007 
       Octanol/air (Koa) model:  9.59E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.08E-005 
       Mackay model           :  4.6E-005 
       Octanol/air (Koa) model:  7.68E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  64.6980 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  72.2980 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.984 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.775 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): 3.34E-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 :  1.001E-002  L/mol-sec
  Kb Half-Life at pH 8:       2.194  years  
  Kb Half-Life at pH 7:      21.938  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.768 (BCF = 586.8)
       log Kow used: 4.50 (estimated)

 Volatilization from Water:
    Henry LC:  0.00198 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.853  hours
    Half-Life from Model Lake :      138.3  hours   (5.762 days)

 Removal In Wastewater Treatment:
    Total removal:              70.20  percent
    Total biodegradation:        0.39  percent
    Total sludge adsorption:    48.27  percent
    Total to Air:               21.54  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.221           1.38         1000       
   Water     15.1            360          1000       
   Soil      79              720          1000       
   Sediment  5.76            3.24e+003    0          
     Persistence Time: 427 hr




                    

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