ChemSpider 2D Image | Cinnamyl Isovalerate | C14H18O2

Cinnamyl Isovalerate

  • Molecular FormulaC14H18O2
  • Average mass218.292 Da
  • Monoisotopic mass218.130676 Da
  • ChemSpider ID55043

More details:






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

140-27-2 [RN]
3-Méthylbutanoate de cinnamyle [French] [ACD/IUPAC Name]
Butanoic acid, 3-methyl-, 3-phenyl-2-propen-1-yl ester [ACD/Index Name]
Cinnamyl 3-methyl butyrate
Cinnamyl 3-methylbutanoate [ACD/IUPAC Name]
Cinnamyl Isovalerate
Cinnamyl-3-methylbutanoat [German] [ACD/IUPAC Name]
3-phenylprop-2-enyl 3-methylbutanoate
MFCD00048351

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

    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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