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Search term: DATA_SOURCE in ('Shoichet Laboratory')
ChemSpider 2D Image | MFCD00059630 | C9H9NO5

MFCD00059630

  • Molecular FormulaC9H9NO5
  • Average mass211.171 Da
  • Monoisotopic mass211.048065 Da
  • ChemSpider ID141843

More details:

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

(2,5-dihydroxybenzoyl)glycine
[(2,5-Dihydroxybenzoyl)amino]acetic acid
2,5-Dihydroxyhippuric acid
2-[(2,5-dihydroxyphenyl)formamido]acetic acid
25351-24-0 [RN]
Gentisuric Acid
Glycine, N-(2,5-dihydroxybenzoyl)- [ACD/Index Name]
MFCD00059630
N-(2,5-Dihydroxybenzoyl)glycin [German] [ACD/IUPAC Name]
N-(2,5-Dihydroxybenzoyl)glycine [ACD/IUPAC Name]
More...

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

18830886 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 530.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.8±3.0 kJ/mol
Flash Point: 274.4±30.1 °C
Index of Refraction: 1.643
Molar Refractivity: 49.8±0.3 cm3
#H bond acceptors: 6
#H bond donors: 4
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 0.20
ACD/LogD (pH 5.5): -1.95
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.34
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 107 Å2
Polarizability: 19.8±0.5 10-24cm3
Surface Tension: 80.0±3.0 dyne/cm
Molar Volume: 137.8±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) =  0.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  458.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  193.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.67E-010  (Modified Grain method)
    Subcooled liquid VP: 9.67E-009 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):  8.482e+004
       log Kow used: 0.27 (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
       Quinone/Hydroquinone-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.83E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.471E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.27  (KowWin est)
  Log Kaw used:  -15.396  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.666
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1615
   Biowin2 (Non-Linear Model)     :   0.9943
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1557  (weeks       )
   Biowin4 (Primary Survey Model) :   4.2134  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5942
   Biowin6 (MITI Non-Linear Model):   0.5539
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3561
 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):  1.29E-006 Pa (9.67E-009 mm Hg)
  Log Koa (Koawin est  ): 15.666
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.33 
       Octanol/air (Koa) model:  1.14E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.988 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  30.0872 E-12 cm3/molecule-sec
      Half-Life =     0.356 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.266 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.991 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  18.69
      Log Koc:  1.272 

 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: 0.27 (estimated)

 Volatilization from Water:
    Henry LC:  9.83E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.655E+013  hours   (3.606E+012 days)
    Half-Life from Model Lake : 9.442E+014  hours   (3.934E+013 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       2.71e-008       8.53         1000       
   Water     38              360          1000       
   Soil      61.9            720          1000       
   Sediment  0.0708          3.24e+003    0          
     Persistence Time: 585 hr

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