ChemSpider 2D Image | 2-Amino-3-methoxybenzoate | C8H8NO3

2-Amino-3-methoxybenzoate

  • Molecular FormulaC8H8NO3
  • Average mass166.155 Da
  • Monoisotopic mass166.050964 Da
  • ChemSpider ID7827589
  • Charge - Charge


More details:






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

2-Amino-3-methoxybenzoat [German] [ACD/IUPAC Name]
2-Amino-3-methoxybenzoate [ACD/IUPAC Name]
2-Amino-3-méthoxybenzoate [French] [ACD/IUPAC Name]
Benzoic acid, 2-amino-3-methoxy-, ion(1-) [ACD/Index Name]
3-methoxyanthranilate

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

CHEBI:20109 [DBID]
  • Miscellaneous
    • Chemical Class:

      An aminobenzoate that results from the removal of a proton from the carboxylic acid group of 3-methoxyanthranilic acid. ChEBI CHEBI:20109

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

Density:
Boiling Point: 333.9±27.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 60.9±3.0 kJ/mol
Flash Point: 155.8±23.7 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 4
#H bond donors: 3
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.58
ACD/LogD (pH 5.5): 0.89
ACD/BCF (pH 5.5): 1.53
ACD/KOC (pH 5.5): 22.85
ACD/LogD (pH 7.4): -0.75
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 75 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  1.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  334.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  117.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.68E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000302 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):  3713
       log Kow used: 1.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1569.4 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 :   2.27E-012  atm-m3/mole
   Group Method:   1.51E-011  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.180E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.44  (KowWin est)
  Log Kaw used:  -10.032  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.472
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7430
   Biowin2 (Non-Linear Model)     :   0.9677
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7246  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5830  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6544
   Biowin6 (MITI Non-Linear Model):   0.6504
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6360
 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):  0.0403 Pa (0.000302 mm Hg)
  Log Koa (Koawin est  ): 11.472
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.45E-005 
       Octanol/air (Koa) model:  0.0728 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00268 
       Mackay model           :  0.00592 
       Octanol/air (Koa) model:  0.853 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  35.8274 E-12 cm3/molecule-sec
      Half-Life =     0.299 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.583 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0043 (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: 1.44 (estimated)

 Volatilization from Water:
    Henry LC:  1.51E-011 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 5.013E+007  hours   (2.089E+006 days)
    Half-Life from Model Lake : 5.469E+008  hours   (2.279E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.96  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.86  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       0.000177        7.16         1000       
   Water     34              900          1000       
   Soil      65.9            1.8e+003     1000       
   Sediment  0.0833          8.1e+003     0          
     Persistence Time: 1.17e+003 hr




                    

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