ChemSpider 2D Image | 2-Amino-4,6-dimethoxybenzoic acid | C9H11NO4

2-Amino-4,6-dimethoxybenzoic acid

  • Molecular FormulaC9H11NO4
  • Average mass197.188 Da
  • Monoisotopic mass197.068802 Da
  • ChemSpider ID9833191

More details:

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

21577-57-1 [RN]
2-Amino-4,6-dimethoxybenzoesäure [German] [ACD/IUPAC Name]
2-Amino-4,6-dimethoxybenzoic acid [ACD/IUPAC Name]
2-AMINO-4,6-DIMETHOXY-BENZOIC ACID
Acide 2-amino-4,6-diméthoxybenzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 2-amino-4,6-dimethoxy- [ACD/Index Name]
MFCD09031989 [MDL number]
[21577-57-1] [RN]
2-Amino-4,6-dimethoxybenzoicacid
2-AMINO-4,6-DIMETHOXY-BENZOICACID
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 374.8±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 65.6±3.0 kJ/mol
    Flash Point: 180.5±27.9 °C
    Index of Refraction: 1.582
    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: 0.72
    ACD/LogD (pH 5.5): 0.12
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 10.65
    ACD/LogD (pH 7.4): -1.57
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 82 Å2
    Polarizability: 20.1±0.5 10-24cm3
    Surface Tension: 51.9±3.0 dyne/cm
    Molar Volume: 152.2±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) =  0.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  358.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  130.75  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.11E-006  (Modified Grain method)
    Subcooled liquid VP: 8.15E-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):  1.002e+004
       log Kow used: 0.77 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  871.13 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aromatic Amines-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.34E-013  atm-m3/mole
   Group Method:   1.23E-011  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.841E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.77  (KowWin est)
  Log Kaw used:  -11.261  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.031
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8606
   Biowin2 (Non-Linear Model)     :   0.9946
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6001  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6168  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7525
   Biowin6 (MITI Non-Linear Model):   0.7263
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8299
 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):  0.0109 Pa (8.15E-005 mm Hg)
  Log Koa (Koawin est  ): 12.031
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000276 
       Octanol/air (Koa) model:  0.264 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00987 
       Mackay model           :  0.0216 
       Octanol/air (Koa) model:  0.955 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 202.1792 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.635 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0157 (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: 0.77 (estimated)

 Volatilization from Water:
    Henry LC:  1.23E-011 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 6.684E+007  hours   (2.785E+006 days)
    Half-Life from Model Lake : 7.292E+008  hours   (3.038E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       0.000166        1.27         1000       
   Water     42.8            900          1000       
   Soil      57.1            1.8e+003     1000       
   Sediment  0.087           8.1e+003     0          
     Persistence Time: 1.02e+003 hr

    Click to predict properties on the Chemicalize site


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