ChemSpider 2D Image | Ethyl 3-amino-4-methylbenzoate | C10H13NO2

Ethyl 3-amino-4-methylbenzoate

  • Molecular FormulaC10H13NO2
  • Average mass179.216 Da
  • Monoisotopic mass179.094635 Da
  • ChemSpider ID12954778

More details:

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

3-Amino-4-méthylbenzoate d'éthyle [French] [ACD/IUPAC Name]
41191-92-8 [RN]
Benzoic acid, 3-amino-4-methyl-, ethyl ester [ACD/Index Name]
Ethyl 3-amino-4-methylbenzoate [ACD/IUPAC Name]
Ethyl-3-amino-4-methylbenzoat [German] [ACD/IUPAC Name]
MFCD01926538 [MDL number]
[41191-92-8] [RN]
3-Amino-4-methylbenzoic acid ethyl ester
3-AMINO-4-METHYL-BENZOIC ACID ETHYL ESTER
3-Amino-4-Methylbenzoic Acid Ethyl Ester (en)
More...

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: 1.1±0.1 g/cm3
    Boiling Point: 310.1±22.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 55.1±3.0 kJ/mol
    Flash Point: 163.7±19.9 °C
    Index of Refraction: 1.550
    Molar Refractivity: 51.7±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 2
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.01
    ACD/LogD (pH 5.5): 1.92
    ACD/BCF (pH 5.5): 16.83
    ACD/KOC (pH 5.5): 262.05
    ACD/LogD (pH 7.4): 1.92
    ACD/BCF (pH 7.4): 16.95
    ACD/KOC (pH 7.4): 263.88
    Polar Surface Area: 52 Å2
    Polarizability: 20.5±0.5 10-24cm3
    Surface Tension: 42.8±3.0 dyne/cm
    Molar Volume: 162.4±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) =  2.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  295.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  74.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000848  (Modified Grain method)
    Subcooled liquid VP: 0.0025 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):  552.2
       log Kow used: 2.34 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  586.29 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 :   1.80E-008  atm-m3/mole
   Group Method:   1.07E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.621E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.34  (KowWin est)
  Log Kaw used:  -6.133  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.473
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6573
   Biowin2 (Non-Linear Model)     :   0.9613
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7335  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6412  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4809
   Biowin6 (MITI Non-Linear Model):   0.4227
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0185
 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):  0.333 Pa (0.0025 mm Hg)
  Log Koa (Koawin est  ): 8.473
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9E-006 
       Octanol/air (Koa) model:  7.29E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000325 
       Mackay model           :  0.000719 
       Octanol/air (Koa) model:  0.0058 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  31.6213 E-12 cm3/molecule-sec
      Half-Life =     0.338 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.059 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000522 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  63.99
      Log Koc:  1.806 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.919E-002  L/mol-sec
  Kb Half-Life at pH 8:       1.145  years  
  Kb Half-Life at pH 7:      11.447  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.106 (BCF = 12.75)
       log Kow used: 2.34 (estimated)

 Volatilization from Water:
    Henry LC:  1.07E-008 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 7.325E+004  hours   (3052 days)
    Half-Life from Model Lake : 7.992E+005  hours   (3.33E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               2.72  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.62  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       0.0742          8.12         1000       
   Water     19.2            900          1000       
   Soil      80.6            1.8e+003     1000       
   Sediment  0.119           8.1e+003     0          
     Persistence Time: 1.39e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement