ChemSpider 2D Image | NY1412000 | C8H14O2

NY1412000

  • Molecular FormulaC8H14O2
  • Average mass142.196 Da
  • Monoisotopic mass142.099380 Da
  • ChemSpider ID16835

More details:






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

2-Propenyl 3-methylbutanoate
220-609-7 [EINECS]
2835-39-4 [RN]
3-Méthylbutanoate d'allyle [French] [ACD/IUPAC Name]
Allyl 3-methylbutanoate [ACD/IUPAC Name]
ALLYL ISOVALERATE
Allyl-3-methylbutanoat [German] [ACD/IUPAC Name]
Butanoic acid, 3-methyl-, 2-propen-1-yl ester [ACD/Index Name]
MFCD00048350
NY1412000
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

2045 [DBID]
3551Z86V7T [DBID]
AI3-24271 [DBID]
BRN 1750520 [DBID]
CCRIS 21 [DBID]
fema no. 2045 [DBID]
HSDB 4183 [DBID]
NCI-C54717 [DBID]
NSC 18606 [DBID]
NSC18606 [DBID]
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  • References
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Colourless to pale yellow liquid with a fruity apple/cherry odour Food and Agriculture Organization of the United Nations 2-Propenyl 3-methylbutanoate
    • Toxicity:

      Organic Compound; Ether; Ester; Food Toxin; Metabolite; Fragrance Toxin; Household Toxin; Synthetic Compound Toxin, Toxin-Target Database T3D3231
  • Gas Chromatography
    • Retention Index (Kovats):

      910 (estimated with error: 47) NIST Spectra mainlib_290886, replib_3879, replib_284939, replib_234684
      915 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 12 ft; Column type: Packed; Start T: 150 C; CAS no: 2835394; Active phase: SE-30; Substrate: Celite 560 silanized; Data type: Kovats RI; Authors: Allen, I.D.; Haken, J.K., Gas chromatography of homologous esters. Part IV. Influence of stationary phase polarity on retention of unsaturated esters, J. Chromatogr., 51, 1970, 415-422.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      920 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 2835394; 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
      970 (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: 200 C; CAS no: 2835394; Active phase: HP-5; Data type: Normal alkane RI; Authors: Isidorov, V.; Jdanova, M., Volatile organic compounds from leaves litter, Chemosphere, 48, 2002, 975-979.) NIST Spectra nist ri
      1190 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column type: Capillary; CAS no: 2835394; 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

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

Density: 0.9±0.1 g/cm3
Boiling Point: 164.6±9.0 °C at 760 mmHg
Vapour Pressure: 1.9±0.3 mmHg at 25°C
Enthalpy of Vaporization: 40.1±3.0 kJ/mol
Flash Point: 55.4±12.3 °C
Index of Refraction: 1.422
Molar Refractivity: 40.6±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.40
ACD/LogD (pH 5.5): 2.78
ACD/BCF (pH 5.5): 76.80
ACD/KOC (pH 5.5): 778.29
ACD/LogD (pH 7.4): 2.78
ACD/BCF (pH 7.4): 76.80
ACD/KOC (pH 7.4): 778.29
Polar Surface Area: 26 Å2
Polarizability: 16.1±0.5 10-24cm3
Surface Tension: 26.4±3.0 dyne/cm
Molar Volume: 159.5±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) =  2.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  155.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -45.28  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.11  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  475.7
       log Kow used: 2.62 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  774.96 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.39E-004  atm-m3/mole
   Group Method:   5.48E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.223E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.62  (KowWin est)
  Log Kaw used:  -1.657  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.277
      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)    :   0.7004
   Biowin6 (MITI Non-Linear Model):   0.8520
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5144
 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):  379 Pa (2.84 mm Hg)
  Log Koa (Koawin est  ): 4.277
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.92E-009 
       Octanol/air (Koa) model:  4.65E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.86E-007 
       Mackay model           :  6.34E-007 
       Octanol/air (Koa) model:  3.72E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  30.8713 E-12 cm3/molecule-sec
      Half-Life =     0.346 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.158 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   Fraction sorbed to airborne particulates (phi): 4.6E-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 :  4.834E-002  L/mol-sec
  Kb Half-Life at pH 8:     165.952  days   
  Kb Half-Life at pH 7:       4.544  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.316 (BCF = 20.72)
       log Kow used: 2.62 (estimated)

 Volatilization from Water:
    Henry LC:  0.000548 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      2.491  hours
    Half-Life from Model Lake :      127.2  hours   (5.298 days)

 Removal In Wastewater Treatment:
    Total removal:              22.03  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.96  percent
    Total to Air:               18.99  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.57            6.1          1000       
   Water     25.1            360          1000       
   Soil      73.1            720          1000       
   Sediment  0.213           3.24e+003    0          
     Persistence Time: 297 hr




                    

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