ChemSpider 2D Image | 3,4-dihydroxyphenylacetic acid | C8H8O4

3,4-dihydroxyphenylacetic acid

  • Molecular FormulaC8H8O4
  • Average mass168.147 Da
  • Monoisotopic mass168.042252 Da
  • ChemSpider ID532

More details:

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

(3,4-dihydroxyphenyl)-Acetic acid
(3,4-Dihydroxyphenyl)acetic acid [ACD/IUPAC Name]
(3,4-Dihydroxyphenyl)essigsäure [German] [ACD/IUPAC Name]
102-32-9 [RN]
2-(3,4-dihydroxyphenyl)acetic acid
203-024-1 [EINECS]
2211017 [Beilstein]
3,4 Dihydroxyphenylacetic Acid
3,4-Dihydroxy-Benzeneacetic acid
3,4-dihydroxyphenyl acetic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AH0590000 [DBID]
KEX5N0R4N5 [DBID]
MFCD00004338 [DBID]
850217_ALDRICH [DBID]
AI3-52339 [DBID]
AIDS026816 [DBID]
AIDS-026816 [DBID]
AIDS082398 [DBID]
AIDS-082398 [DBID]
AIDS226290 [DBID]
More...

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

Density: 1.5±0.1 g/cm3
Boiling Point: 418.4±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 70.8±3.0 kJ/mol
Flash Point: 221.0±21.1 °C
Index of Refraction: 1.643
Molar Refractivity: 41.1±0.3 cm3
#H bond acceptors: 4
#H bond donors: 3
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.17
ACD/LogD (pH 5.5): -0.63
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.07
ACD/LogD (pH 7.4): -2.42
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 78 Å2
Polarizability: 16.3±0.5 10-24cm3
Surface Tension: 75.9±3.0 dyne/cm
Molar Volume: 113.7±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) =  0.47
    Log Kow (Exper. database match) =  0.98
       Exper. Ref:  Sangster (1994)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  350.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  136.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.91E-007  (Modified Grain method)
    MP  (exp database):  128.5 deg C
    Subcooled liquid VP: 1.07E-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):  8.623e+004
       log Kow used: 0.98 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.79E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.543E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.98  (exp database)
  Log Kaw used:  -13.708  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.688
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0265
   Biowin2 (Non-Linear Model)     :   0.9749
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2301  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0016  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4905
   Biowin6 (MITI Non-Linear Model):   0.5047
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7762
 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):  0.00143 Pa (1.07E-005 mm Hg)
  Log Koa (Koawin est  ): 14.688
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0021 
       Octanol/air (Koa) model:  120 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0706 
       Mackay model           :  0.144 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  39.5562 E-12 cm3/molecule-sec
      Half-Life =     0.270 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.245 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.107 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  70.11
      Log Koc:  1.846 

 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: 0.98 (expkow database)

 Volatilization from Water:
    Henry LC:  4.79E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.585E+012  hours   (6.604E+010 days)
    Half-Life from Model Lake : 1.729E+013  hours   (7.205E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  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       1.15e-008       6.49         1000       
   Water     34.7            360          1000       
   Soil      65.2            720          1000       
   Sediment  0.0693          3.24e+003    0          
     Persistence Time: 608 hr

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