ChemSpider 2D Image | Methyl 4-amino-3-methoxybenzoate | C9H11NO3

Methyl 4-amino-3-methoxybenzoate

  • Molecular FormulaC9H11NO3
  • Average mass181.189 Da
  • Monoisotopic mass181.073898 Da
  • ChemSpider ID523673

More details:






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

1OVR DZ CO1 [WLN]
255-456-5 [EINECS]
41608-64-4 [RN]
4-Amino-3-méthoxybenzoate de méthyle [French] [ACD/IUPAC Name]
4-Amino-3-methoxybenzoic acid methyl ester
Benzoic acid, 4-amino-3-methoxy-, methyl ester [ACD/Index Name]
Methyl 4-amino-3-methoxybenzoate [ACD/IUPAC Name]
Methyl-4-amino-3-methoxybenzoat [German] [ACD/IUPAC Name]
MFCD00017203 [MDL number]
[41608-64-4]
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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

Density: 1.2±0.1 g/cm3
Boiling Point: 332.0±22.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 57.5±3.0 kJ/mol
Flash Point: 175.4±18.7 °C
Index of Refraction: 1.550
Molar Refractivity: 48.9±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.54
ACD/LogD (pH 5.5): 1.53
ACD/BCF (pH 5.5): 8.51
ACD/KOC (pH 5.5): 161.14
ACD/LogD (pH 7.4): 1.53
ACD/BCF (pH 7.4): 8.52
ACD/KOC (pH 7.4): 161.27
Polar Surface Area: 62 Å2
Polarizability: 19.4±0.5 10-24cm3
Surface Tension: 43.6±3.0 dyne/cm
Molar Volume: 153.6±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) =  1.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  295.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  78.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000751  (Modified Grain method)
    Subcooled liquid VP: 0.00243 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):  3550
       log Kow used: 1.39 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3220 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.26E-010  atm-m3/mole
   Group Method:   6.00E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.044E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.39  (KowWin est)
  Log Kaw used:  -7.528  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.918
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7336
   Biowin2 (Non-Linear Model)     :   0.9923
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7459  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7840  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5798
   Biowin6 (MITI Non-Linear Model):   0.5589
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4627
 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):  0.324 Pa (0.00243 mm Hg)
  Log Koa (Koawin est  ): 8.918
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.26E-006 
       Octanol/air (Koa) model:  0.000203 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000334 
       Mackay model           :  0.00074 
       Octanol/air (Koa) model:  0.016 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  30.9629 E-12 cm3/molecule-sec
      Half-Life =     0.345 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.145 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000537 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  15.25
      Log Koc:  1.183 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.537E-003  L/mol-sec
  Kb Half-Life at pH 8:       4.841  years  
  Kb Half-Life at pH 7:      48.405  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.368 (BCF = 2.335)
       log Kow used: 1.39 (estimated)

 Volatilization from Water:
    Henry LC:  6E-009 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.314E+005  hours   (5473 days)
    Half-Life from Model Lake : 1.433E+006  hours   (5.971E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.95  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.85  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       0.0633          8.29         1000       
   Water     35.9            900          1000       
   Soil      64              1.8e+003     1000       
   Sediment  0.0858          8.1e+003     0          
     Persistence Time: 1.06e+003 hr




                    

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