ChemSpider 2D Image | Methyl 3-amino-4-(butyrylamino)-5-methylbenzoate | C13H18N2O3

Methyl 3-amino-4-(butyrylamino)-5-methylbenzoate

  • Molecular FormulaC13H18N2O3
  • Average mass250.294 Da
  • Monoisotopic mass250.131744 Da
  • ChemSpider ID8258989

More details:

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

3-Amino-4-(butyrylamino)-5-méthylbenzoate de méthyle [French] [ACD/IUPAC Name]
3-Amino-4-butyrylamino-5-methylbenzoic acid methyl ester
675882-71-0 [RN]
Benzoic acid, 3-amino-5-methyl-4-[(1-oxobutyl)amino]-, methyl ester [ACD/Index Name]
Methyl 3-amino-4-(butyrylamino)-5-methylbenzoate [ACD/IUPAC Name]
Methyl-3-amino-4-(butyrylamino)-5-methylbenzoat [German] [ACD/IUPAC Name]
Methyl-4-(butyrylamino)-3-methyl-5-aminobenzoate
3-methyl-4-butyrylamido-5-aminobenzoic acid methyl ester
4,4'-diamino-p-terphenyl;
5-amino-2,3-dimethyl-4-(1-oxobutylamino)benzoate
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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: 1.2±0.1 g/cm3
Boiling Point: 447.5±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 70.6±3.0 kJ/mol
Flash Point: 224.4±28.7 °C
Index of Refraction: 1.581
Molar Refractivity: 70.6±0.3 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.46
ACD/LogD (pH 5.5): 1.96
ACD/BCF (pH 5.5): 18.20
ACD/KOC (pH 5.5): 275.59
ACD/LogD (pH 7.4): 1.98
ACD/BCF (pH 7.4): 18.69
ACD/KOC (pH 7.4): 283.01
Polar Surface Area: 81 Å2
Polarizability: 28.0±0.5 10-24cm3
Surface Tension: 48.3±3.0 dyne/cm
Molar Volume: 212.0±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) =  1.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  432.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  181.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.11E-008  (Modified Grain method)
    Subcooled liquid VP: 1.32E-006 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):  1564
       log Kow used: 1.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  122.24 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 :   2.73E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.549E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.38  (KowWin est)
  Log Kaw used:  -11.952  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.332
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8336
   Biowin2 (Non-Linear Model)     :   0.9926
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5222  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7441  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4377
   Biowin6 (MITI Non-Linear Model):   0.2406
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5076
 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):  0.000176 Pa (1.32E-006 mm Hg)
  Log Koa (Koawin est  ): 13.332
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.017 
       Octanol/air (Koa) model:  5.27 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.381 
       Mackay model           :  0.577 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  37.5398 E-12 cm3/molecule-sec
      Half-Life =     0.285 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.419 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.479 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  173.9
      Log Koc:  2.240 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.991E-002  L/mol-sec
  Kb Half-Life at pH 8:     268.214  days   
  Kb Half-Life at pH 7:       7.343  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.362 (BCF = 2.302)
       log Kow used: 1.38 (estimated)

 Volatilization from Water:
    Henry LC:  2.73E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.393E+010  hours   (1.414E+009 days)
    Half-Life from Model Lake : 3.701E+011  hours   (1.542E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.94  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       5.93e-007       6.84         1000       
   Water     35.1            900          1000       
   Soil      64.8            1.8e+003     1000       
   Sediment  0.0836          8.1e+003     0          
     Persistence Time: 1.15e+003 hr

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