ChemSpider 2D Image | 3,4-Dihydroxyphenylglycolic acid | C8H8O5

3,4-Dihydroxyphenylglycolic acid

  • Molecular FormulaC8H8O5
  • Average mass184.146 Da
  • Monoisotopic mass184.037170 Da
  • ChemSpider ID77371

More details:






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

(3,4-Dihydroxyphenyl)(hydroxy)acetic acid [ACD/IUPAC Name]
(3,4-Dihydroxyphenyl)(hydroxy)essigsäure [German] [ACD/IUPAC Name]
14883-87-5 [RN]
212-269-3 [EINECS]
238-956-8 [EINECS]
3,4-Dihydroxyphenylglycolic acid
Acide (3,4-dihydroxyphényl)(hydroxy)acétique [French] [ACD/IUPAC Name]
Benzeneacetic acid, α,3,4-trihydroxy- [ACD/Index Name]
3,4 Dihydroxymandelate
3,4-Dihydroxyphenylglycolate
More...

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

151610_ALDRICH [DBID]
C05580 [DBID]
C07470 [DBID]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 487.5±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 79.4±3.0 kJ/mol
Flash Point: 262.7±23.8 °C
Index of Refraction: 1.687
Molar Refractivity: 42.7±0.3 cm3
#H bond acceptors: 5
#H bond donors: 4
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: -0.42
ACD/LogD (pH 5.5): -2.80
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.92
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 98 Å2
Polarizability: 16.9±0.5 10-24cm3
Surface Tension: 96.6±3.0 dyne/cm
Molar Volume: 112.0±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) =  -0.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  382.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  157.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.55E-008  (Modified Grain method)
    Subcooled liquid VP: 5.85E-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):  1e+006
       log Kow used: -0.39 (estimated)
       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
       Benzyl Alcohols-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.47E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.179E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.39  (KowWin est)
  Log Kaw used:  -14.515  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.125
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1229
   Biowin2 (Non-Linear Model)     :   0.9815
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.4296  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.1765  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6499
   Biowin6 (MITI Non-Linear Model):   0.7207
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0639
 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):  7.8E-005 Pa (5.85E-007 mm Hg)
  Log Koa (Koawin est  ): 14.125
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0385 
       Octanol/air (Koa) model:  32.7 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.581 
       Mackay model           :  0.755 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  60.4652 E-12 cm3/molecule-sec
      Half-Life =     0.177 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.123 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.668 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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: -0.39 (estimated)

 Volatilization from Water:
    Henry LC:  7.47E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.064E+013  hours   (4.432E+011 days)
    Half-Life from Model Lake :  1.16E+014  hours   (4.835E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       7.12e-009       4.25         1000       
   Water     34.3            208          1000       
   Soil      65.6            416          1000       
   Sediment  0.0595          1.87e+003    0          
     Persistence Time: 388 hr




                    

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