ChemSpider 2D Image | Methyl (2E,4E)-5-phenyl-2,4-pentadienoate | C12H12O2

Methyl (2E,4E)-5-phenyl-2,4-pentadienoate

  • Molecular FormulaC12H12O2
  • Average mass188.223 Da
  • Monoisotopic mass188.083725 Da
  • ChemSpider ID8417060

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E,4E)-5-Phényl-2,4-pentadiénoate de méthyle [French] [ACD/IUPAC Name]
(2E,4E)-5-Phenyl-penta-2,4-dienoic ; acid methyl ester
2,4-Pentadienoic acid, 5-phenyl-, methyl ester, (2E,4E)- [ACD/Index Name]
Methyl (2E,4E)-5-phenyl-2,4-pentadienoate [ACD/IUPAC Name]
Methyl (2E,4E)-5-phenylpenta-2,4-dienoate
Methyl-(2E,4E)-5-phenyl-2,4-pentadienoat [German] [ACD/IUPAC Name]
(2E,4E)-5-Phenyl-penta-2,4-dienoic
(2E,4E)-5-Phenylpenta-2,4-dienoic acid methyl ester
(2E,4E)-5-PHENYL-PENTA-2,4-DIENOIC ACID METHYL ESTER
(2E,4E)-5-Phenyl-penta-2,4-dienoic; acid methyl ester
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.1±0.1 g/cm3
Boiling Point: 311.7±21.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 55.3±3.0 kJ/mol
Flash Point: 187.4±13.2 °C
Index of Refraction: 1.568
Molar Refractivity: 57.9±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.72
ACD/LogD (pH 5.5): 2.95
ACD/BCF (pH 5.5): 102.41
ACD/KOC (pH 5.5): 956.32
ACD/LogD (pH 7.4): 2.95
ACD/BCF (pH 7.4): 102.41
ACD/KOC (pH 7.4): 956.32
Polar Surface Area: 26 Å2
Polarizability: 22.9±0.5 10-24cm3
Surface Tension: 38.7±3.0 dyne/cm
Molar Volume: 177.0±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) =  3.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  279.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  29.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00533  (Modified Grain method)
    Subcooled liquid VP: 0.00589 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):  107.7
       log Kow used: 3.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  126.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.23E-006  atm-m3/mole
   Group Method:   3.54E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.226E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.12  (KowWin est)
  Log Kaw used:  -3.670  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.790
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9602
   Biowin2 (Non-Linear Model)     :   0.9980
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9454  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8100  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5622
   Biowin6 (MITI Non-Linear Model):   0.5676
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3753
 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):  0.785 Pa (0.00589 mm Hg)
  Log Koa (Koawin est  ): 6.790
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.82E-006 
       Octanol/air (Koa) model:  1.51E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000138 
       Mackay model           :  0.000306 
       Octanol/air (Koa) model:  0.000121 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  51.7508 E-12 cm3/molecule-sec
      Half-Life =     0.207 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.480 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     9.720000 E-17 cm3/molecule-sec
      Half-Life =     0.118 Days (at 7E11 mol/cm3)
      Half-Life =      2.830 Hrs
   Fraction sorbed to airborne particulates (phi): 0.000222 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  878.9
      Log Koc:  2.944 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  9.354E-003  L/mol-sec
  Kb Half-Life at pH 8:       2.348  years  
  Kb Half-Life at pH 7:      23.480  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.706 (BCF = 50.77)
       log Kow used: 3.12 (estimated)

 Volatilization from Water:
    Henry LC:  3.54E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       2271  hours   (94.6 days)
    Half-Life from Model Lake : 2.488E+004  hours   (1037 days)

 Removal In Wastewater Treatment:
    Total removal:               6.87  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.72  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.179           1.8          1000       
   Water     25.1            360          1000       
   Soil      74.2            720          1000       
   Sediment  0.525           3.24e+003    0          
     Persistence Time: 464 hr

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