ChemSpider 2D Image | 2-(2-Hydroxy-ethylamino)benzoic acid | C9H11NO3

2-(2-Hydroxy-ethylamino)benzoic acid

  • Molecular FormulaC9H11NO3
  • Average mass181.189 Da
  • Monoisotopic mass181.073898 Da
  • ChemSpider ID105124

More details:






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

2-(2-Hydroxy-ethylamino)benzoic acid
2-(2-Hydroxy-ethylamino)-benzoic acid
2-[(2-Hydroxyethyl)amino]benzoesäure [German] [ACD/IUPAC Name]
2-[(2-Hydroxyethyl)amino]benzoic acid [ACD/IUPAC Name]
25784-00-3 [RN]
Acide 2-[(2-hydroxyéthyl)amino]benzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 2-[(2-hydroxyethyl)amino]- [ACD/Index Name]
2-((2-Hydroxyethyl)amino)benzoic acid
2-((2-hydroxyethyl)amino)-benzoicaci
2-(2-hydroxyethylamino)benzoic acid
More...

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

AIDS020048 [DBID]
AIDS-020048 [DBID]
BRN 2721181 [DBID]
Enamine_003538 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 410.1±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 69.8±3.0 kJ/mol
Flash Point: 201.8±23.2 °C
Index of Refraction: 1.643
Molar Refractivity: 49.0±0.3 cm3
#H bond acceptors: 4
#H bond donors: 3
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.70
ACD/LogD (pH 5.5): 0.08
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 5.46
ACD/LogD (pH 7.4): -1.36
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 70 Å2
Polarizability: 19.4±0.5 10-24cm3
Surface Tension: 65.2±3.0 dyne/cm
Molar Volume: 135.4±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) =  1.54
    Log Kow (Exper. database match) =  1.35
       Exper. Ref:  Hansch,C & Leo,A (1985)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  357.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  128.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.94E-007  (Modified Grain method)
    Subcooled liquid VP: 3.22E-006 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):  3821
       log Kow used: 1.35 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  29286 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.08E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.834E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.35  (exp database)
  Log Kaw used:  -12.778  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.128
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7631
   Biowin2 (Non-Linear Model)     :   0.8878
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9116  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6151  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6852
   Biowin6 (MITI Non-Linear Model):   0.7021
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6269
 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):  0.000429 Pa (3.22E-006 mm Hg)
  Log Koa (Koawin est  ): 14.128
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00699 
       Octanol/air (Koa) model:  33 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.202 
       Mackay model           :  0.359 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  31.1599 E-12 cm3/molecule-sec
      Half-Life =     0.343 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.119 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.28 (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: 1.35 (expkow database)

 Volatilization from Water:
    Henry LC:  4.08E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.932E+011  hours   (8.048E+009 days)
    Half-Life from Model Lake : 2.107E+012  hours   (8.78E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.94  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.84  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       1.12e-007       8.24         1000       
   Water     31              360          1000       
   Soil      68.9            720          1000       
   Sediment  0.0687          3.24e+003    0          
     Persistence Time: 637 hr




                    

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