ChemSpider 2D Image | Isobutyl 3-methyl-2-butenoate | C9H16O2

Isobutyl 3-methyl-2-butenoate

  • Molecular FormulaC9H16O2
  • Average mass156.222 Da
  • Monoisotopic mass156.115036 Da
  • ChemSpider ID108596

More details:

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

250-197-4 [EINECS]
2-Butenoic acid, 3-methyl-, 2-methylpropyl ester [ACD/Index Name]
2-Methylpropyl 3-methyl-2-butenoate
30434-54-9 [RN]
3-Méthyl-2-buténoate d'isobutyle [French] [ACD/IUPAC Name]
Isobutyl 3-methyl-2-butenoate [ACD/IUPAC Name]
Isobutyl 3-methylbut-2-enoate
Isobutyl-3-methyl-2-butenoat [German] [ACD/IUPAC Name]
3-Methyl-2-butenoic acid 2-methylpropyl ester
3-Methyl-2-butenoic acid, 2-methylpropyl ester

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

AI3-33687 [DBID]
  • Gas Chromatography

    • Retention Index (Kovats):

      1004 (estimated with error: 47) NIST Spectra mainlib_279221
      1050 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 12 ft; Column type: Packed; Start T: 150 C; CAS no: 30434549; Active phase: SE-30; Carrier gas: He; Substrate: Celatom silanized (62-72 mesh); Data type: Kovats RI; Authors: Ashes, J.R.; Haken, J.K., Gas chromatography of homologous esters. IX. Structure-retention increments of unsaturated esters, J. Chromatogr., 111, 1975, 171-187.) NIST Spectra nist ri

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

Density: 0.9±0.1 g/cm3
Boiling Point: 187.8±9.0 °C at 760 mmHg
Vapour Pressure: 0.6±0.4 mmHg at 25°C
Enthalpy of Vaporization: 42.4±3.0 kJ/mol
Flash Point: 65.5±6.6 °C
Index of Refraction: 1.434
Molar Refractivity: 45.4±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.28
ACD/LogD (pH 5.5): 2.74
ACD/BCF (pH 5.5): 71.43
ACD/KOC (pH 5.5): 738.99
ACD/LogD (pH 7.4): 2.74
ACD/BCF (pH 7.4): 71.43
ACD/KOC (pH 7.4): 738.99
Polar Surface Area: 26 Å2
Polarizability: 18.0±0.5 10-24cm3
Surface Tension: 26.5±3.0 dyne/cm
Molar Volume: 174.4±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) =  3.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  179.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -41.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.01  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  164.4
       log Kow used: 3.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  868.75 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.31E-004  atm-m3/mole
   Group Method:   2.18E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.263E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.09  (KowWin est)
  Log Kaw used:  -1.663  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.753
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8474
   Biowin2 (Non-Linear Model)     :   0.9924
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9941  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8513  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5977
   Biowin6 (MITI Non-Linear Model):   0.7105
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4763
 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):  122 Pa (0.914 mm Hg)
  Log Koa (Koawin est  ): 4.753
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.46E-008 
       Octanol/air (Koa) model:  1.39E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  8.89E-007 
       Mackay model           :  1.97E-006 
       Octanol/air (Koa) model:  1.11E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  35.2459 E-12 cm3/molecule-sec
      Half-Life =     0.303 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.642 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.393750 E-17 cm3/molecule-sec
      Half-Life =     0.155 Days (at 7E11 mol/cm3)
      Half-Life =      3.720 Hrs
   Fraction sorbed to airborne particulates (phi): 1.43E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  96.32
      Log Koc:  1.984 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.400E-003  L/mol-sec
  Kb Half-Life at pH 8:       6.459  years  
  Kb Half-Life at pH 7:      64.594  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.677 (BCF = 47.57)
       log Kow used: 3.09 (estimated)

 Volatilization from Water:
    Henry LC:  0.000218 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      4.632  hours
    Half-Life from Model Lake :      155.3  hours   (6.473 days)

 Removal In Wastewater Treatment:
    Total removal:              15.17  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     6.07  percent
    Total to Air:                8.98  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.389           2.46         1000       
   Water     20.6            360          1000       
   Soil      78.6            720          1000       
   Sediment  0.409           3.24e+003    0          
     Persistence Time: 401 hr

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