ChemSpider 2D Image | Methyl caffeate | C10H10O4

Methyl caffeate

  • Molecular FormulaC10H10O4
  • Average mass194.184 Da
  • Monoisotopic mass194.057907 Da
  • ChemSpider ID600455

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-3-(3,4-Dihydroxyphényl)acrylate de méthyle [French] [ACD/IUPAC Name]
(E)-3-(3,4-Dihydroxy-phenyl)-acrylic acid methyl ester
(E)-3-(3,4-Dihydroxyphenyl)propenoic acid methyl ester
(E)-methyl 3-(3,4-dihydroxyphenyl)acrylate
142234-81-9 [RN]
2-Propenoic acid, 3-(3,4-dihydroxyphenyl)-, methyl ester [ACD/Index Name]
2-Propenoic acid, 3-(3,4-dihydroxyphenyl)-, methyl ester, (2E)- [ACD/Index Name]
3843-74-1 [RN]
caffeic acid methyl ester
E-Caffeic acid methyl ester
More...

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

3843-74-1,67667-67-8 [DBID]
AIDS085228 [DBID]
AIDS-085228 [DBID]
C10477 [DBID]
ZINC00058222 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 367.6±32.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 63.8±3.0 kJ/mol
Flash Point: 148.3±18.6 °C
Index of Refraction: 1.629
Molar Refractivity: 52.3±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.19
ACD/LogD (pH 5.5): 1.74
ACD/BCF (pH 5.5): 12.46
ACD/KOC (pH 5.5): 211.69
ACD/LogD (pH 7.4): 1.72
ACD/BCF (pH 7.4): 11.75
ACD/KOC (pH 7.4): 199.55
Polar Surface Area: 67 Å2
Polarizability: 20.7±0.5 10-24cm3
Surface Tension: 57.1±3.0 dyne/cm
Molar Volume: 147.3±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) =  1.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  331.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  114.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.54E-006  (Modified Grain method)
    Subcooled liquid VP: 3.44E-005 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):  1.142e+004
       log Kow used: 1.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.1454e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.48E-014  atm-m3/mole
   Group Method:   1.23E-014  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.016E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.40  (KowWin est)
  Log Kaw used:  -11.737  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.137
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0609
   Biowin2 (Non-Linear Model)     :   0.9979
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0230  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8759  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6441
   Biowin6 (MITI Non-Linear Model):   0.6856
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6565
 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):  0.00459 Pa (3.44E-005 mm Hg)
  Log Koa (Koawin est  ): 13.137
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000654 
       Octanol/air (Koa) model:  3.37 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0231 
       Mackay model           :  0.0497 
       Octanol/air (Koa) model:  0.996 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  41.8081 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  44.4681 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    3.070 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    2.886 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]
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.0364 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  691.8
      Log Koc:  2.840 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.199E-002  L/mol-sec
  Kb Half-Life at pH 8:       1.831  years  
  Kb Half-Life at pH 7:      18.310  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.375 (BCF = 2.373)
       log Kow used: 1.40 (estimated)

 Volatilization from Water:
    Henry LC:  1.23E-014 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 6.633E+010  hours   (2.764E+009 days)
    Half-Life from Model Lake : 7.236E+011  hours   (3.015E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.95  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.85  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.68e-007       4.97         1000       
   Water     30.4            360          1000       
   Soil      69.5            720          1000       
   Sediment  0.0688          3.24e+003    0          
     Persistence Time: 642 hr

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