ChemSpider 2D Image | 3-Hydroxycinnamate | C9H7O3

3-Hydroxycinnamate

  • Molecular FormulaC9H7O3
  • Average mass Da
  • Monoisotopic mass Da
  • ChemSpider ID5305605

  • Charge - Charge

    Double-bond stereo - Double-bond stereo

More details:

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

(2E)-3-(3-Hydroxyphenyl)acrylat [German] [ACD/IUPAC Name]
(2E)-3-(3-Hydroxyphenyl)acrylate [ACD/IUPAC Name]
(2E)-3-(3-Hydroxyphényl)acrylate [French] [ACD/IUPAC Name]
2-Propenoic acid, 3-(3-hydroxyphenyl)-, ion(1-), (2E)- [ACD/Index Name]
3-(3-hydroxyphenyl)-2-Propenoate
3-(3-hydroxyphenyl)acrylate
3-Hydroxycinnamate
m-hydroxy-Cinnamate
m-Hydroxycinnamate
trans-3-Hydroxycinnamate
More...

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

ZINC00155996 [DBID]

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

No predicted properties have been calculated for this compound.

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  1.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  329.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  112.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.61E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000116 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):  2.709e+004
       log Kow used: 1.59 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  1310 mg/L (25 deg C)
        Exper. Ref:  SEIDELL,A (1941)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  27187 mg/L
    Wat Sol (Exper. database match) =  1310.00
       Exper. Ref:  SEIDELL,A (1941)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.35E-012  atm-m3/mole
   Group Method:   2.50E-013  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.284E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.59  (KowWin est)
  Log Kaw used:  -10.258  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.848
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8579
   Biowin2 (Non-Linear Model)     :   0.9028
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2574  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.0362  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5144
   Biowin6 (MITI Non-Linear Model):   0.4868
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5748
 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):  0.0155 Pa (0.000116 mm Hg)
  Log Koa (Koawin est  ): 11.848
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000194 
       Octanol/air (Koa) model:  0.173 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00696 
       Mackay model           :  0.0153 
       Octanol/air (Koa) model:  0.933 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  51.7329 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  54.3929 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    2.481 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    2.360 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): 0.0111 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  78.21
      Log Koc:  1.893 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 1.59 (estimated)

 Volatilization from Water:
    Henry LC:  2.5E-013 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 3.001E+009  hours   (1.25E+008 days)
    Half-Life from Model Lake : 3.273E+010  hours   (1.364E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               2.00  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.91  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       8.12e-006       4.17         1000       
   Water     26.2            208          1000       
   Soil      73.7            416          1000       
   Sediment  0.061           1.87e+003    0          
     Persistence Time: 423 hr

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