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ChemSpider 2D Image | Methyl 3-{[(3-methylphenyl)acetyl]amino}benzoate | C17H17NO3

Methyl 3-{[(3-methylphenyl)acetyl]amino}benzoate

  • Molecular FormulaC17H17NO3
  • Average mass283.322 Da
  • Monoisotopic mass283.120850 Da
  • ChemSpider ID4969632

More details:

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

3-{[2-(3-Méthylphényl)acétyl]amino}benzoate de méthyle [French] [ACD/IUPAC Name]
Benzoic acid, 3-[[2-(3-methylphenyl)acetyl]amino]-, methyl ester [ACD/Index Name]
Methyl 3-{[(3-methylphenyl)acetyl]amino}benzoate [ACD/IUPAC Name]
Methyl-3-{[(3-methylphenyl)acetyl]amino}benzoat [German] [ACD/IUPAC Name]
898159-63-2 [RN]
methyl 3-(2-(m-tolyl)acetamido)benzoate
METHYL 3-[2-(3-METHYLPHENYL)ACETAMIDO]BENZOATE
MFCD08071511

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

ZINC06726747 [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: 494.1±38.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 76.1±3.0 kJ/mol
    Flash Point: 252.6±26.8 °C
    Index of Refraction: 1.604
    Molar Refractivity: 81.6±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.45
    ACD/LogD (pH 5.5): 3.21
    ACD/BCF (pH 5.5): 161.62
    ACD/KOC (pH 5.5): 1325.71
    ACD/LogD (pH 7.4): 3.21
    ACD/BCF (pH 7.4): 161.62
    ACD/KOC (pH 7.4): 1325.71
    Polar Surface Area: 55 Å2
    Polarizability: 32.4±0.5 10-24cm3
    Surface Tension: 48.3±3.0 dyne/cm
    Molar Volume: 237.4±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) =  3.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  451.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  188.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.06E-009  (Modified Grain method)
    Subcooled liquid VP: 4.62E-007 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):  13.3
       log Kow used: 3.59 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  25.59 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.54E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.540E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.59  (KowWin est)
  Log Kaw used:  -9.839  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.429
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1063
   Biowin2 (Non-Linear Model)     :   0.9990
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5093  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7363  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3915
   Biowin6 (MITI Non-Linear Model):   0.2389
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8965
 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):  6.16E-005 Pa (4.62E-007 mm Hg)
  Log Koa (Koawin est  ): 13.429
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0487 
       Octanol/air (Koa) model:  6.59 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.638 
       Mackay model           :  0.796 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  16.4489 E-12 cm3/molecule-sec
      Half-Life =     0.650 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.803 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.717 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1219
      Log Koc:  3.086 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.104E-001  L/mol-sec
  Kb Half-Life at pH 8:      72.691  days   
  Kb Half-Life at pH 7:       1.990  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.061 (BCF = 115)
       log Kow used: 3.59 (estimated)

 Volatilization from Water:
    Henry LC:  3.54E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.784E+008  hours   (1.16E+007 days)
    Half-Life from Model Lake : 3.037E+009  hours   (1.265E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              15.25  percent
    Total biodegradation:        0.20  percent
    Total sludge adsorption:    15.04  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       8.92e-005       15.6         1000       
   Water     11.5            900          1000       
   Soil      87.5            1.8e+003     1000       
   Sediment  1.03            8.1e+003     0          
     Persistence Time: 1.85e+003 hr

    Click to predict properties on the Chemicalize site


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