ChemSpider 2D Image | 2-Hydroxyphenylacetic acid | C8H8O3

2-Hydroxyphenylacetic acid

  • Molecular FormulaC8H8O3
  • Average mass152.147 Da
  • Monoisotopic mass152.047348 Da
  • ChemSpider ID11476

More details:

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

(2-Hydroxyphenyl)acetic acid [ACD/IUPAC Name]
(2-Hydroxyphenyl)essigsäure [German] [ACD/IUPAC Name]
(o-hydroxyphenyl)-Acetic acid
2-Hydroxyphenylacetic acid
Acide (2-hydroxyphényl)acétique [French] [ACD/IUPAC Name]
Benzeneacetic acid, 2-hydroxy- [ACD/Index Name]
(2-Hydroxyphenyl)-acetic acid

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

56120_FLUKA [DBID]
C05852 [DBID]
MFCD00004323 [DBID]
NSC 62000 [DBID]
NSC62000 [DBID]
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      147 °C TCI H0340
      131-134 °C (Literature) Indofine [04-1816]
      145-147 °C Alfa Aesar
      148-151 °C MolMall 20759
      149 °C MolMall 19282
      143-146 °C Merck Millipore 4553, 841462
      149 °C Jean-Claude Bradley Open Melting Point Dataset 12929
      148 °C Jean-Claude Bradley Open Melting Point Dataset 19233
      146 °C Jean-Claude Bradley Open Melting Point Dataset 2748
      145-147 °C Alfa Aesar A13924
      146-148 °C SynQuest 68030, 2729-1-X8
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Off white powder Novochemy [NC-30027]
      off-white powder Novochemy [NC-30027]
    • Safety:

      26-37 Alfa Aesar A13924
      36/37/38 Alfa Aesar A13924
      H315-H319-H335 Alfa Aesar A13924
      IRRITANT Matrix Scientific 075376
      Irritant SynQuest 2729-1-X8, 68030
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar A13924
      Warning Alfa Aesar A13924
      WARNING: Irritates lungs, eyes, skin Alfa Aesar A13924
    • Compound Source:

      Isolated from a microorganism Susan Richardson [Structure found on ChemSpider, confirmed by name-to-structure, ChEBI and ChEMBL]
      Phomopsis cassiae (Valsaceae) Susan Richardson [Structure found on ChemSpider, confirmed by name-to-structure, ChEBI and ChEMBL]
  • Gas Chromatography

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

Density: 1.3±0.1 g/cm3
Boiling Point: 328.1±17.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 60.2±3.0 kJ/mol
Flash Point: 166.5±17.4 °C
Index of Refraction: 1.596
Molar Refractivity: 39.2±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.77
ACD/LogD (pH 5.5): -0.54
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.58
ACD/LogD (pH 7.4): -2.28
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 58 Å2
Polarizability: 15.6±0.5 10-24cm3
Surface Tension: 59.8±3.0 dyne/cm
Molar Volume: 115.3±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) =  0.95
    Log Kow (Exper. database match) =  0.85
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  312.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  102.93  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00109  (Modified Grain method)
    MP  (exp database):  148 deg C
    BP  (exp database):  240 deg C
    Subcooled liquid VP: 0.0194 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):  1.317e+005
       log Kow used: 0.85 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.0403e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.60E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.657E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.85  (exp database)
  Log Kaw used:  -9.726  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.576
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9183
   Biowin2 (Non-Linear Model)     :   0.9515
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2091  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9850  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4821
   Biowin6 (MITI Non-Linear Model):   0.5280
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6001
 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):  2.59 Pa (0.0194 mm Hg)
  Log Koa (Koawin est  ): 10.576
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.16E-006 
       Octanol/air (Koa) model:  0.00925 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.19E-005 
       Mackay model           :  9.28E-005 
       Octanol/air (Koa) model:  0.425 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  35.7321 E-12 cm3/molecule-sec
      Half-Life =     0.299 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.592 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 6.73E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  43.29
      Log Koc:  1.636 

 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: 0.85 (expkow database)

 Volatilization from Water:
    Henry LC:  4.6E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.57E+008  hours   (6.542E+006 days)
    Half-Life from Model Lake : 1.713E+009  hours   (7.136E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       0.000104        7.18         1000       
   Water     35.7            360          1000       
   Soil      64.2            720          1000       
   Sediment  0.0697          3.24e+003    0          
     Persistence Time: 602 hr


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