ChemSpider 2D Image | (2E)-3-(2,4,5-Trihydroxyphenyl)acrylic acid | C9H8O5

(2E)-3-(2,4,5-Trihydroxyphenyl)acrylic acid

  • Molecular FormulaC9H8O5
  • Average mass196.157 Da
  • Monoisotopic mass196.037170 Da
  • ChemSpider ID14089396
  • Double-bond stereo - Double-bond stereo


More details:






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

(2E)-3-(2,4,5-Trihydroxyphenyl)acrylic acid [ACD/IUPAC Name]
(2E)-3-(2,4,5-Trihydroxyphenyl)acrylsäure [German] [ACD/IUPAC Name]
2-Propenoic acid, 3-(2,4,5-trihydroxyphenyl)-, (2E)- [ACD/Index Name]
Acide (2E)-3-(2,4,5-trihydroxyphényl)acrylique [French] [ACD/IUPAC Name]
56437-15-1 [RN]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.6±0.1 g/cm3
Boiling Point: 510.7±29.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 82.3±3.0 kJ/mol
Flash Point: 276.8±20.8 °C
Index of Refraction: 1.757
Molar Refractivity: 49.4±0.3 cm3
#H bond acceptors: 5
#H bond donors: 4
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.36
ACD/LogD (pH 5.5): -1.07
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.10
ACD/LogD (pH 7.4): -2.76
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 98 Å2
Polarizability: 19.6±0.5 10-24cm3
Surface Tension: 96.4±3.0 dyne/cm
Molar Volume: 120.3±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) =  0.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  400.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  165.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.53E-008  (Modified Grain method)
    Subcooled liquid VP: 4.33E-007 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):  1.252e+005
       log Kow used: 0.63 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.1734e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.46E-020  atm-m3/mole
   Group Method:   3.79E-021  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.154E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.63  (KowWin est)
  Log Kaw used:  -18.224  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.854
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0743
   Biowin2 (Non-Linear Model)     :   0.9732
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2994  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.0694  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5312
   Biowin6 (MITI Non-Linear Model):   0.4403
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9271
 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):  5.77E-005 Pa (4.33E-007 mm Hg)
  Log Koa (Koawin est  ): 18.854
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.052 
       Octanol/air (Koa) model:  1.75E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.652 
       Mackay model           :  0.806 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 220.6800 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 223.3400 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.582 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.575 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): 0.729 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  213.8
      Log Koc:  2.330 

 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: 0.63 (estimated)

 Volatilization from Water:
    Henry LC:  3.79E-021 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 2.164E+017  hours   (9.015E+015 days)
    Half-Life from Model Lake :  2.36E+018  hours   (9.835E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       4.43e-013       1.11         1000       
   Water     32.8            208          1000       
   Soil      67.1            416          1000       
   Sediment  0.059           1.87e+003    0          
     Persistence Time: 394 hr




                    

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