ChemSpider 2D Image | 2302 | C14H18O2

2302

  • Molecular FormulaC14H18O2
  • Average mass218.292 Da
  • Monoisotopic mass218.130676 Da
  • ChemSpider ID4511744
  • Double-bond stereo - Double-bond stereo


More details:






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

(2E)-3-Phenyl-2-propen-1-yl 3-methylbutanoate [ACD/IUPAC Name]
(2E)-3-Phenyl-2-propen-1-yl-3-methylbutanoat [German] [ACD/IUPAC Name]
(2E)-3-Phenylprop-2-en-1-yl 3-methylbutanoate
140-27-2 [RN]
205-407-9 [EINECS]
2302
3-Méthylbutanoate de (2E)-3-phényl-2-propén-1-yle [French] [ACD/IUPAC Name]
69121-78-4 [RN]
Butanoic acid, 3-methyl-, (2E)-3-phenyl-2-propen-1-yl ester [ACD/Index Name]
Cinnamyl Isovalerate
More...

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

5JHK9Y2XRM [DBID]
AI3-24272 [DBID]
BRN 3201227 [DBID]
FEMA No. 2302 [DBID]
NSC 46141 [DBID]
NSC46141 [DBID]
UNII:5JHK9Y2XRM [DBID]
UNII-5JHK9Y2XRM [DBID]
W230200_ALDRICH [DBID]
  • References
  • Experimental Physico-chemical Properties
  • Miscellaneous
  • Gas Chromatography
    • Retention Index (Kovats):

      1601 (estimated with error: 47) NIST Spectra mainlib_10195, replib_109027, replib_131887
    • Retention Index (Normal Alkane):

      1655 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 140272; 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
      1670 (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: 4 K/min; Start T: 60 C; End T: 275 C; CAS no: 140272; Active phase: HP-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Afsharypuor, S.; Jahromy, M.M., Constituents of the essential oil from Tanacetum lingulatum (Boiss.) Bornm., J. Essent. Oil Res., 15, 2003, 74-76.) NIST Spectra nist ri
      2271 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column type: Capillary; CAS no: 140272; 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):

      1663 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Packed; Start T: 75 C; End T: 228 C; CAS no: 140272; Active phase: SE-30; Substrate: Celite; Data type: Linear RI; Authors: van den Dool, H.; Kratz, P. Dec., A generalization of the retention index system including linear temperature programmed gas-liquid partition chromatography, J. Chromatogr., 11, 1963, 463-471.) NIST Spectra nist ri
      2289 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column type: Packed; Heat rate: 4.6 K/min; Start T: 75 C; End T: 228 C; CAS no: 140272; Active phase: Carbowax 20M; Substrate: Celite 545; Data type: Linear RI; Authors: van den Dool, H.; Kratz, P. Dec., A generalization of the retention index system including linear temperature programmed gas-liquid partition chromatography, J. Chromatogr., 11, 1963, 463-471.) NIST Spectra nist ri

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

Density: 1.0±0.1 g/cm3
Boiling Point: 323.0±21.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 56.5±3.0 kJ/mol
Flash Point: 128.3±20.4 °C
Index of Refraction: 1.531
Molar Refractivity: 67.0±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.03
ACD/LogD (pH 5.5): 3.76
ACD/BCF (pH 5.5): 425.78
ACD/KOC (pH 5.5): 2652.00
ACD/LogD (pH 7.4): 3.76
ACD/BCF (pH 7.4): 425.78
ACD/KOC (pH 7.4): 2652.00
Polar Surface Area: 26 Å2
Polarizability: 26.6±0.5 10-24cm3
Surface Tension: 36.1±3.0 dyne/cm
Molar Volume: 216.8±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) =  4.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  295.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  32.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0021  (Modified Grain method)
    Subcooled liquid VP: 0.00243 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  8.282
       log Kow used: 4.25 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9.342 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.41E-005  atm-m3/mole
   Group Method:   9.52E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  7.283E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.25  (KowWin est)
  Log Kaw used:  -3.006  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.256
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9459
   Biowin2 (Non-Linear Model)     :   0.9969
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8790  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7666  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5089
   Biowin6 (MITI Non-Linear Model):   0.5314
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3289
 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):  0.324 Pa (0.00243 mm Hg)
  Log Koa (Koawin est  ): 7.256
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.26E-006 
       Octanol/air (Koa) model:  4.43E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000334 
       Mackay model           :  0.00074 
       Octanol/air (Koa) model:  0.000354 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  62.8045 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  70.4044 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    2.044 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.823 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     6.825000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     4.030 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     2.015 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.000537 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2506
      Log Koc:  3.399 

 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 = 2.571 (BCF = 372.3)
       log Kow used: 4.25 (estimated)

 Volatilization from Water:
    Henry LC:  9.52E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      92.37  hours   (3.849 days)
    Half-Life from Model Lake :       1132  hours   (47.15 days)

 Removal In Wastewater Treatment:
    Total removal:              42.80  percent
    Total biodegradation:        0.42  percent
    Total sludge adsorption:    42.09  percent
    Total to Air:                0.30  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.203           2.03         1000       
   Water     22.7            360          1000       
   Soil      72.1            720          1000       
   Sediment  5               3.24e+003    0          
     Persistence Time: 480 hr




                    

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