ChemSpider 2D Image | Methyl 2-amino-5-hydroxy-4-methoxybenzoate | C9H11NO4

Methyl 2-amino-5-hydroxy-4-methoxybenzoate

  • Molecular FormulaC9H11NO4
  • Average mass197.188 Da
  • Monoisotopic mass197.068802 Da
  • ChemSpider ID16161610

More details:

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

2-Amino-5-hydroxy-4-méthoxybenzoate de méthyle [French] [ACD/IUPAC Name]
50413-44-0 [RN]
Benzoic acid, 2-amino-5-hydroxy-4-methoxy-, methyl ester [ACD/Index Name]
Methyl 2-amino-5-hydroxy-4-methoxybenzoate [ACD/IUPAC Name]
Methyl-2-amino-5-hydroxy-4-methoxybenzoat [German] [ACD/IUPAC Name]
[50413-44-0] [RN]
2-Amino-5-hydroxy-4-methoxy-benzoic acid methyl ester
4-Amino-2-methoxy-5-(methoxycarbonyl)phenol
4-Amino-2-methoxy-5-(methoxycarbonyl)phenol, 4-Hydroxy-5-methoxy-2-(methoxycarbonyl)aniline, 5-Amino-2-hydroxy-4-(methoxycarbonyl)anisole
4-Amino-2-methoxy-5-(methoxycarbonyl)phenol; 4-Hydroxy-5-methoxy-2-(methoxycarbonyl)aniline; 5-Amino-2-hydroxy-4-(methoxycarbonyl)anisole
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 401.6±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 67.8±3.0 kJ/mol
    Flash Point: 196.7±28.7 °C
    Index of Refraction: 1.583
    Molar Refractivity: 50.8±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 3
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 1.09
    ACD/LogD (pH 5.5): 1.48
    ACD/BCF (pH 5.5): 7.86
    ACD/KOC (pH 5.5): 152.23
    ACD/LogD (pH 7.4): 1.48
    ACD/BCF (pH 7.4): 7.77
    ACD/KOC (pH 7.4): 150.46
    Polar Surface Area: 82 Å2
    Polarizability: 20.1±0.5 10-24cm3
    Surface Tension: 52.7±3.0 dyne/cm
    Molar Volume: 152.0±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) =  1.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  336.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  119.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.96E-006  (Modified Grain method)
    Subcooled liquid VP: 7.74E-005 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):  1063
       log Kow used: 1.91 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  254.43 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aromatic Amines
       Esters
       Phenols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.55E-014  atm-m3/mole
   Group Method:   7.39E-013  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.187E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.91  (KowWin est)
  Log Kaw used:  -11.511  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.421
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8418
   Biowin2 (Non-Linear Model)     :   0.9961
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7669  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8006  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5883
   Biowin6 (MITI Non-Linear Model):   0.5357
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6389
 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):  0.0103 Pa (7.74E-005 mm Hg)
  Log Koa (Koawin est  ): 13.421
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000291 
       Octanol/air (Koa) model:  6.47 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0104 
       Mackay model           :  0.0227 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 201.1872 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.638 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.0166 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  25.21
      Log Koc:  1.402 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  7.867E-002  L/mol-sec
  Kb Half-Life at pH 8:     101.972  days   
  Kb Half-Life at pH 7:       2.792  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.769 (BCF = 5.869)
       log Kow used: 1.91 (estimated)

 Volatilization from Water:
    Henry LC:  7.39E-013 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.113E+009  hours   (4.636E+007 days)
    Half-Life from Model Lake : 1.214E+010  hours   (5.057E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               2.17  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.08  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       1.46e-005       1.28         1000       
   Water     23.8            360          1000       
   Soil      76.1            720          1000       
   Sediment  0.0767          3.24e+003    0          
     Persistence Time: 699 hr

    Click to predict properties on the Chemicalize site


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