ChemSpider 2D Image | 2043 | C8H12O2

2043

  • Molecular FormulaC8H12O2
  • Average mass140.180 Da
  • Monoisotopic mass140.083725 Da
  • ChemSpider ID4516871
  • Double-bond stereo - Double-bond stereo


More details:






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

(2E)-2-Méthyl-2-buténoate d'allyle [French] [ACD/IUPAC Name]
2043
231-333-1 [EINECS]
2-Butenoic acid, 2-methyl-, 2-propen-1-yl ester, (2E)- [ACD/Index Name]
2-Butenoic acid, 2-methyl-, 2-propenyl ester, (E)-
7493-71-2 [RN]
Allyl (2E)-2-methyl-2-butenoate [ACD/IUPAC Name]
Allyl (2E)-2-methylbut-2-enoate
ALLYL TIGLATE
Allyl trans-2-methyl-2-butenoate
More...

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

VVM5VQM38Z [DBID]
FEMA No. 2043 [DBID]
UNII:VVM5VQM38Z [DBID]
UNII-VVM5VQM38Z [DBID]
W204307_ALDRICH [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
  • Gas Chromatography
    • Retention Index (Kovats):

      959 (estimated with error: 47) NIST Spectra mainlib_284938, replib_3700
    • Retention Index (Normal Alkane):

      1002 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 7493712; Active phase: SE-30; Data type: Normal alkane RI; Authors: Vinogradov, B.A., Production, composition, properties and application of essential oils, 2004.) NIST Spectra nist ri
      1022 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; CAS no: 7493712; Active phase: DB-5; Carrier gas: He; Data type: Normal alkane RI; Authors: Isidorov, V.A.; Zenkevich, I.G.; Krajewska, U.; Dubis, E.N.; Jaroszynska, J.; Bal, K., Gas chromatographic analysis of essential oils with preliminary partition of components, Phytochem. Anal., 12, 2001, 87-90.) NIST Spectra nist ri
      1370 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column type: Capillary; CAS no: 7493712; Active phase: Carbowax 20M; Data type: Normal alkane RI; Authors: Vinogradov, B.A., Production, composition, properties and application of essential oils, 2004.) NIST Spectra nist ri
    • Retention Index (Linear):

      1021 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 50 C; End T: 250 C; CAS no: 7493712; Active phase: DB-5; Carrier gas: He; Data type: Linear RI; Authors: Isidorov, V.A.; Zenkevich, I.G.; Krajewska, U.; Dubis, E.N.; Jaroszynska, J.; Bal, K., Gas chromatographic analysis of essential oils with preliminary partition of components, Phytochem. Anal., 12, 2001, 87-90.) NIST Spectra nist ri

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

Density: 0.9±0.1 g/cm3
Boiling Point: 173.4±9.0 °C at 760 mmHg
Vapour Pressure: 1.3±0.3 mmHg at 25°C
Enthalpy of Vaporization: 41.0±3.0 kJ/mol
Flash Point: 60.0±0.0 °C
Index of Refraction: 1.444
Molar Refractivity: 40.5±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.62
ACD/LogD (pH 5.5): 2.64
ACD/BCF (pH 5.5): 59.65
ACD/KOC (pH 5.5): 649.50
ACD/LogD (pH 7.4): 2.64
ACD/BCF (pH 7.4): 59.65
ACD/KOC (pH 7.4): 649.50
Polar Surface Area: 26 Å2
Polarizability: 16.1±0.5 10-24cm3
Surface Tension: 26.9±3.0 dyne/cm
Molar Volume: 152.6±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) =  2.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  169.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -43.28  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.62  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  573.6
       log Kow used: 2.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1657.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.98E-004  atm-m3/mole
   Group Method:   3.97E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.209E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.53  (KowWin est)
  Log Kaw used:  -1.914  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.444
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8550
   Biowin2 (Non-Linear Model)     :   0.9939
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0296  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8744  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7138
   Biowin6 (MITI Non-Linear Model):   0.8187
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5807
 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):  196 Pa (1.47 mm Hg)
  Log Koa (Koawin est  ): 4.444
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.53E-008 
       Octanol/air (Koa) model:  6.82E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.53E-007 
       Mackay model           :  1.22E-006 
       Octanol/air (Koa) model:  5.46E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  58.4814 E-12 cm3/molecule-sec
      Half-Life =     0.183 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.195 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     8.593750 E-17 cm3/molecule-sec
      Half-Life =     0.133 Days (at 7E11 mol/cm3)
      Half-Life =      3.200 Hrs
   Fraction sorbed to airborne particulates (phi): 8.89E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  66.63
      Log Koc:  1.824 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  5.607E-003  L/mol-sec
  Kb Half-Life at pH 8:       3.917  years  
  Kb Half-Life at pH 7:      39.173  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.251 (BCF = 17.81)
       log Kow used: 2.53 (estimated)

 Volatilization from Water:
    Henry LC:  0.000397 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      2.954  hours
    Half-Life from Model Lake :      131.5  hours   (5.479 days)

 Removal In Wastewater Treatment:
    Total removal:              17.83  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.77  percent
    Total to Air:               14.97  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.477           1.85         1000       
   Water     25.7            360          1000       
   Soil      73.7            720          1000       
   Sediment  0.188           3.24e+003    0          
     Persistence Time: 304 hr




                    

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