ChemSpider 2D Image | Ethyl 3,4-Dimethoxycinnamate | C13H16O4

Ethyl 3,4-Dimethoxycinnamate

  • Molecular FormulaC13H16O4
  • Average mass236.264 Da
  • Monoisotopic mass236.104858 Da
  • ChemSpider ID4650188

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-3-(3,4-Diméthoxyphényl)acrylate d'éthyle [French] [ACD/IUPAC Name]
20583-78-2 [RN]
2-Propenoic acid, 3-(3,4-dimethoxyphenyl)-, ethyl ester, (2E)- [ACD/Index Name]
Ethyl (2E)-3-(3,4-dimethoxyphenyl)acrylate [ACD/IUPAC Name]
Ethyl 3,4-Dimethoxycinnamate
Ethyl-(2E)-3-(3,4-dimethoxyphenyl)acrylat [German] [ACD/IUPAC Name]
(E)-ethyl 3-(3,4-dimethoxyphenyl)acrylate
[20583-78-2] [RN]
24393-65-5 [RN]
3-(3,4-Dimethoxy-phenyl)-acrylic acid ethyl ester
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC00163464 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 353.3±27.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 59.8±3.0 kJ/mol
Flash Point: 155.2±23.8 °C
Index of Refraction: 1.531
Molar Refractivity: 66.5±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.54
ACD/LogD (pH 5.5): 2.35
ACD/BCF (pH 5.5): 35.92
ACD/KOC (pH 5.5): 451.74
ACD/LogD (pH 7.4): 2.35
ACD/BCF (pH 7.4): 35.92
ACD/KOC (pH 7.4): 451.74
Polar Surface Area: 45 Å2
Polarizability: 26.4±0.5 10-24cm3
Surface Tension: 36.4±3.0 dyne/cm
Molar Volume: 214.9±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) =  2.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  319.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  84.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000183  (Modified Grain method)
    Subcooled liquid VP: 0.000682 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):  209.1
       log Kow used: 2.49 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  54.554 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.92E-008  atm-m3/mole
   Group Method:   7.22E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.721E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.49  (KowWin est)
  Log Kaw used:  -6.105  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.595
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0731
   Biowin2 (Non-Linear Model)     :   0.9997
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7010  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8901  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8311
   Biowin6 (MITI Non-Linear Model):   0.8457
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7179
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.0909 Pa (0.000682 mm Hg)
  Log Koa (Koawin est  ): 8.595
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.3E-005 
       Octanol/air (Koa) model:  9.66E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00119 
       Mackay model           :  0.00263 
       Octanol/air (Koa) model:  0.00767 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  40.5489 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  43.2089 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    3.165 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    2.970 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): 0.00191 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  246.5
      Log Koc:  2.392 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.133E-002  L/mol-sec
  Kb Half-Life at pH 8:       1.939  years  
  Kb Half-Life at pH 7:      19.386  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.220 (BCF = 16.58)
       log Kow used: 2.49 (estimated)

 Volatilization from Water:
    Henry LC:  7.22E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       1248  hours   (52 days)
    Half-Life from Model Lake : 1.374E+004  hours   (572.7 days)

 Removal In Wastewater Treatment:
    Total removal:               3.11  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.96  percent
    Total to Air:                0.04  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.244           5.1          1000       
   Water     23.2            900          1000       
   Soil      76.3            1.8e+003     1000       
   Sediment  0.187           8.1e+003     0          
     Persistence Time: 941 hr

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