ChemSpider 2D Image | Methyl 2-cinnamoyloxyisopentanoate | C15H18O4

Methyl 2-cinnamoyloxyisopentanoate

  • Molecular FormulaC15H18O4
  • Average mass262.301 Da
  • Monoisotopic mass262.120514 Da
  • ChemSpider ID4478579
  • Double-bond stereo - Double-bond stereo


More details:






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

3-Méthyl-2-{[(2E)-3-phényl-2-propenoyl]oxy}butanoate de méthyle [French] [ACD/IUPAC Name]
Butanoic acid, 3-methyl-2-[[(2E)-1-oxo-3-phenyl-2-propen-1-yl]oxy]-, methyl ester [ACD/Index Name]
Methyl 2-cinnamoyloxyisopentanoate
Methyl 3-methyl-2-{[(2E)-3-phenyl-2-propenoyl]oxy}butanoate [ACD/IUPAC Name]
Methyl-3-methyl-2-{[(2E)-3-phenyl-2-propenoyl]oxy}butanoat [German] [ACD/IUPAC Name]
126518-77-2 [RN]
Asarumin C
Butanoic acid,3-methyl-2-[[(2E)-1-oxo-3-phenyl-2-propen-1-yl]oxy]-, methyl ester, (2R)-

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

Density: 1.1±0.1 g/cm3
Boiling Point: 364.7±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 61.1±3.0 kJ/mol
Flash Point: 177.3±21.6 °C
Index of Refraction: 1.531
Molar Refractivity: 73.4±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.50
ACD/LogD (pH 5.5): 3.28
ACD/BCF (pH 5.5): 183.25
ACD/KOC (pH 5.5): 1450.44
ACD/LogD (pH 7.4): 3.28
ACD/BCF (pH 7.4): 183.25
ACD/KOC (pH 7.4): 1450.44
Polar Surface Area: 53 Å2
Polarizability: 29.1±0.5 10-24cm3
Surface Tension: 39.1±3.0 dyne/cm
Molar Volume: 237.2±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) =  3.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  313.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  0.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000963  (Modified Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  35.64
       log Kow used: 3.22 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  70.826 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.63E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.326E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.22  (KowWin est)
  Log Kaw used:  -5.176  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.396
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0991
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9219  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9321  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5726
   Biowin6 (MITI Non-Linear Model):   0.5895
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2034
 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):  0.128 Pa (0.000963 mm Hg)
  Log Koa (Koawin est  ): 8.396
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.34E-005 
       Octanol/air (Koa) model:  6.11E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000843 
       Mackay model           :  0.00187 
       Octanol/air (Koa) model:  0.00486 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  25.6951 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  28.3551 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    4.995 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    4.527 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.050000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     1.091 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =    13.097 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.00135 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  649.9
      Log Koc:  2.813 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.974E-004  L/mol-sec
  Kb Half-Life at pH 8:      73.843  years  
  Kb Half-Life at pH 7:     738.426  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.782 (BCF = 60.59)
       log Kow used: 3.22 (estimated)

 Volatilization from Water:
    Henry LC:  1.63E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       5819  hours   (242.5 days)
    Half-Life from Model Lake : 6.362E+004  hours   (2651 days)

 Removal In Wastewater Treatment:
    Total removal:               8.07  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.92  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.542           7.23         1000       
   Water     23.3            360          1000       
   Soil      75.6            720          1000       
   Sediment  0.593           3.24e+003    0          
     Persistence Time: 504 hr




                    

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