ChemSpider 2D Image | Isobutyl (2Z)-2-butenoate | C8H14O2

Isobutyl (2Z)-2-butenoate

  • Molecular FormulaC8H14O2
  • Average mass142.196 Da
  • Monoisotopic mass142.099380 Da
  • ChemSpider ID4940516
  • Double-bond stereo - Double-bond stereo

More details:

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

(2Z)-2-Buténoate d'isobutyle [French] [ACD/IUPAC Name]
2-Butenoic acid, 2-methylpropyl ester, (2Z)- [ACD/Index Name]
Isobutyl (2Z)-2-butenoate [ACD/IUPAC Name]
Isobutyl-(2Z)-2-butenoat [German] [ACD/IUPAC Name]
209-658-5 [EINECS]
2-Butenoic acid, 2-methylpropyl ester [ACD/Index Name]
2-Methylpropyl (2E)-butenoate
2-methylpropyl (2Z)-but-2-enoate
2-methylpropyl (Z)-but-2-enoate

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

FEMA No. 3432 [DBID]

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

    Density: 0.9±0.1 g/cm3
    Boiling Point: 166.4±9.0 °C at 760 mmHg
    Vapour Pressure: 1.8±0.3 mmHg at 25°C
    Enthalpy of Vaporization: 40.3±3.0 kJ/mol
    Flash Point: 55.0±0.0 °C
    Index of Refraction: 1.431
    Molar Refractivity: 40.9±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.73
    ACD/LogD (pH 5.5): 2.52
    ACD/BCF (pH 5.5): 48.60
    ACD/KOC (pH 5.5): 560.97
    ACD/LogD (pH 7.4): 2.52
    ACD/BCF (pH 7.4): 48.60
    ACD/KOC (pH 7.4): 560.97
    Polar Surface Area: 26 Å2
    Polarizability: 16.2±0.5 10-24cm3
    Surface Tension: 26.8±3.0 dyne/cm
    Molar Volume: 158.1±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) =  2.54
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  163.76  (Adapted Stein & Brown method)
        Melting Pt (deg C):  -44.52  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  2.1  (Mean VP of Antoine & Grain methods)
     Water Solubility Estimate from Log Kow (WSKOW v1.41):
        Water Solubility at 25 deg C (mg/L):  555.2
           log Kow used: 2.54 (estimated)
           no-melting pt equation used
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  1656.9 mg/L
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   3.39E-004  atm-m3/mole
       Group Method:   1.47E-004  atm-m3/mole
     Henrys LC [VP/WSol estimate using EPI values]:  7.077E-004 atm-m3/mole
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  2.54  (KowWin est)
      Log Kaw used:  -1.858  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  4.398
          Log Koa (experimental database):  None
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.8540
       Biowin2 (Non-Linear Model)     :   0.9938
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   3.0251  (weeks       )
       Biowin4 (Primary Survey Model) :   3.8715  (days        )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.6452
       Biowin6 (MITI Non-Linear Model):   0.7878
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.4823
     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):  255 Pa (1.91 mm Hg)
      Log Koa (Koawin est  ): 4.398
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  1.18E-008 
           Octanol/air (Koa) model:  6.14E-009 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  4.25E-007 
           Mackay model           :  9.42E-007 
           Octanol/air (Koa) model:  4.91E-007 
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  24.4349 E-12 cm3/molecule-sec [Cis-isomer]
          OVERALL OH Rate Constant =  27.0949 E-12 cm3/molecule-sec [Trans-isomer]
          Half-Life =    5.253 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
          Half-Life =    4.737 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
       Ozone Reaction:
          OVERALL Ozone Rate Constant =     0.568750 E-17 cm3/molecule-sec [Cis-]
          OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec [Trans-]
          Half-Life =     2.015 Days (at 7E11 mol/cm3) [Cis-isomer]
          Half-Life =     1.007 Days (at 7E11 mol/cm3) [Trans-isomer]
       Fraction sorbed to airborne particulates (phi): 6.84E-007 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  62.3
          Log Koc:  1.794 
     Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
      Total Kb for pH > 8 at 25 deg C :  4.816E-003  L/mol-sec
      Kb Half-Life at pH 8:       4.560  years  
      Kb Half-Life at pH 7:      45.603  years  
     Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
       Log BCF from regression-based method = 1.256 (BCF = 18.03)
           log Kow used: 2.54 (estimated)
     Volatilization from Water:
        Henry LC:  0.000147 atm-m3/mole  (estimated by Group SAR Method)
        Half-Life from Model River:      5.966  hours
        Half-Life from Model Lake :      165.1  hours   (6.878 days)
     Removal In Wastewater Treatment:
        Total removal:               9.78  percent
        Total biodegradation:        0.10  percent
        Total sludge adsorption:     2.97  percent
        Total to Air:                6.72  percent
          (using 10000 hr Bio P,A,S)
     Level III Fugacity Model:
               Mass Amount    Half-Life    Emissions
                (percent)        (hr)       (kg/hr)
       Air       1.38            8.63         1000       
       Water     24.4            360          1000       
       Soil      74              720          1000       
       Sediment  0.182           3.24e+003    0          
         Persistence Time: 374 hr

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