ChemSpider 2D Image | Ethanolamine Gentisate | C9H11NO4

Ethanolamine Gentisate

  • Molecular FormulaC9H11NO4
  • Average mass197.188 Da
  • Monoisotopic mass197.068802 Da
  • ChemSpider ID101094

More details:

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

2,5-Dihydroxy-N-(2-hydroxyethyl)benzamid [German] [ACD/IUPAC Name]
2,5-Dihydroxy-N-(2-hydroxyethyl)benzamide [ACD/IUPAC Name]
2,5-Dihydroxy-N-(2-hydroxyéthyl)benzamide [French] [ACD/IUPAC Name]
263-358-9 [EINECS]
61969-53-7 [RN]
Benzamide, 2,5-dihydroxy-N-(2-hydroxyethyl)- [ACD/Index Name]
Ethanolamine Gentisate
GENTISIC ACID ETHANOLAMIDE
[61969-53-7] [RN]
2,5-Dihydroxy -N-(2-hydroxyethyl)benzamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

H4E039OIGX [DBID]
UNII:H4E039OIGX [DBID]
UNII-H4E039OIGX [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 466.6±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 76.7±3.0 kJ/mol
    Flash Point: 236.0±28.7 °C
    Index of Refraction: 1.626
    Molar Refractivity: 49.8±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 4
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 0.26
    ACD/LogD (pH 5.5): 0.44
    ACD/BCF (pH 5.5): 1.27
    ACD/KOC (pH 5.5): 41.42
    ACD/LogD (pH 7.4): 0.43
    ACD/BCF (pH 7.4): 1.23
    ACD/KOC (pH 7.4): 39.94
    Polar Surface Area: 90 Å2
    Polarizability: 19.7±0.5 10-24cm3
    Surface Tension: 70.1±3.0 dyne/cm
    Molar Volume: 140.7±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) =  0.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  430.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  180.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.57E-010  (Modified Grain method)
    Subcooled liquid VP: 2.3E-008 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):  1.568e+005
       log Kow used: 0.05 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  5.64e+004 mg/L (25 deg C)
        Exper. Ref:  BEILSTEIN

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L
    Wat Sol (Exper. database match) =  56400.00
       Exper. Ref:  BEILSTEIN

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.22E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.217E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.05  (KowWin est)
  Log Kaw used:  -15.881  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.931
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2542
   Biowin2 (Non-Linear Model)     :   0.9971
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9819  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9775  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6652
   Biowin6 (MITI Non-Linear Model):   0.7149
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3281
 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):  3.07E-006 Pa (2.3E-008 mm Hg)
  Log Koa (Koawin est  ): 15.931
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.978 
       Octanol/air (Koa) model:  2.09E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.972 
       Mackay model           :  0.987 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  35.5661 E-12 cm3/molecule-sec
      Half-Life =     0.301 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.609 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.98 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  20.62
      Log Koc:  1.314 

 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: 0.05 (estimated)

 Volatilization from Water:
    Henry LC:  3.22E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.553E+014  hours   (1.064E+013 days)
    Half-Life from Model Lake : 2.785E+015  hours   (1.161E+014 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       3.63e-009       7.22         1000       
   Water     38.4            360          1000       
   Soil      61.5            720          1000       
   Sediment  0.071           3.24e+003    0          
     Persistence Time: 583 hr

    Click to predict properties on the Chemicalize site


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