ChemSpider 2D Image | Amino(3-chloro-4-hydroxyphenyl)acetic acid | C8H8ClNO3

Amino(3-chloro-4-hydroxyphenyl)acetic acid

  • Molecular FormulaC8H8ClNO3
  • Average mass201.607 Da
  • Monoisotopic mass201.019272 Da
  • ChemSpider ID3817439

More details:

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

943-31-7 [RN]
Acide amino(3-chloro-4-hydroxyphényl)acétique [French] [ACD/IUPAC Name]
Amino(3-chlor-4-hydroxyphenyl)essigsäure [German] [ACD/IUPAC Name]
Amino(3-chloro-4-hydroxyphenyl)acetic acid [ACD/IUPAC Name]
Amino-(3-chloro-4-hydroxy-phenyl)-acetic acid
Benzeneacetic acid, α-amino-3-chloro-4-hydroxy- [ACD/Index Name]
111266-44-5 [RN]
22818-39-9 [RN]
2-AMINO-2-(3-CHLORO-4-HYDROXYPHENYL)ACETIC ACID
318270-08-5 [RN]
More...

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 362.8±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 64.2±3.0 kJ/mol
    Flash Point: 173.2±27.9 °C
    Index of Refraction: 1.644
    Molar Refractivity: 47.7±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 4
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 0.76
    ACD/LogD (pH 5.5): -1.71
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -1.77
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 84 Å2
    Polarizability: 18.9±0.5 10-24cm3
    Surface Tension: 72.5±3.0 dyne/cm
    Molar Volume: 131.7±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) =  -1.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  391.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  273.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.44E-009  (Modified Grain method)
    Subcooled liquid VP: 2.96E-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):  3.29e+004
       log Kow used: -1.61 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  73509 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines-acid
       Phenols-acid
       Benzyl Amines-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.00E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.386E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.61  (KowWin est)
  Log Kaw used:  -12.543  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.933
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8115
   Biowin2 (Non-Linear Model)     :   0.6882
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9925  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8601  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4121
   Biowin6 (MITI Non-Linear Model):   0.1747
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6254
 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):  0.000395 Pa (2.96E-006 mm Hg)
  Log Koa (Koawin est  ): 10.933
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0076 
       Octanol/air (Koa) model:  0.021 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.215 
       Mackay model           :  0.378 
       Octanol/air (Koa) model:  0.627 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  46.9010 E-12 cm3/molecule-sec
      Half-Life =     0.228 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.737 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.297 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  88.9
      Log Koc:  1.949 

 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: -1.61 (estimated)

 Volatilization from Water:
    Henry LC:  7E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.188E+011  hours   (4.948E+009 days)
    Half-Life from Model Lake : 1.296E+012  hours   (5.398E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       2.6e-007        5.47         1000       
   Water     39              360          1000       
   Soil      60.9            720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr

    Click to predict properties on the Chemicalize site


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