ChemSpider 2D Image | Methyl 4-[(4-tert-butylbenzoyl)amino]benzoate | C19H21NO3

Methyl 4-[(4-tert-butylbenzoyl)amino]benzoate

  • Molecular FormulaC19H21NO3
  • Average mass311.375 Da
  • Monoisotopic mass311.152130 Da
  • ChemSpider ID631051

More details:

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

4-{[4-(2-Méthyl-2-propanyl)benzoyl]amino}benzoate de méthyle [French] [ACD/IUPAC Name]
Benzoic acid, 4-[[4-(1,1-dimethylethyl)benzoyl]amino]-, methyl ester [ACD/Index Name]
Methyl 4-[(4-tert-butylbenzoyl)amino]benzoate
Methyl 4-{[4-(2-methyl-2-propanyl)benzoyl]amino}benzoate [ACD/IUPAC Name]
Methyl-4-{[4-(2-methyl-2-propanyl)benzoyl]amino}benzoat [German] [ACD/IUPAC Name]
303790-73-0 [RN]
AC1LF4JH
AC1Q43C5
AGN-PC-0JVGRX
AKOS001485014
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AE-641/10051058 [DBID]
ZINC00127361 [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: 383.0±35.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 63.2±3.0 kJ/mol
    Flash Point: 185.4±25.9 °C
    Index of Refraction: 1.581
    Molar Refractivity: 91.0±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 4.72
    ACD/LogD (pH 5.5): 4.52
    ACD/BCF (pH 5.5): 1603.04
    ACD/KOC (pH 5.5): 6850.11
    ACD/LogD (pH 7.4): 4.52
    ACD/BCF (pH 7.4): 1603.04
    ACD/KOC (pH 7.4): 6850.10
    Polar Surface Area: 55 Å2
    Polarizability: 36.1±0.5 10-24cm3
    Surface Tension: 43.2±3.0 dyne/cm
    Molar Volume: 272.9±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) =  4.84

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  462.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  195.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.86E-009  (Modified Grain method)
    Subcooled liquid VP: 2.38E-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):  0.7747
       log Kow used: 4.84 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.6375 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.03E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.041E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.84  (KowWin est)
  Log Kaw used:  -9.081  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.921
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7997
   Biowin2 (Non-Linear Model)     :   0.9743
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3849  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6794  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3911
   Biowin6 (MITI Non-Linear Model):   0.1553
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9759
 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):  3.17E-005 Pa (2.38E-007 mm Hg)
  Log Koa (Koawin est  ): 13.921
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0945 
       Octanol/air (Koa) model:  20.5 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.773 
       Mackay model           :  0.883 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   8.6246 E-12 cm3/molecule-sec
      Half-Life =     1.240 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    14.882 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.828 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1214
      Log Koc:  3.084 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  5.886E-002  L/mol-sec
  Kb Half-Life at pH 8:     136.296  days   
  Kb Half-Life at pH 7:       3.732  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.027 (BCF = 1063)
       log Kow used: 4.84 (estimated)

 Volatilization from Water:
    Henry LC:  2.03E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.089E+007  hours   (2.121E+006 days)
    Half-Life from Model Lake : 5.552E+008  hours   (2.313E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              72.00  percent
    Total biodegradation:        0.64  percent
    Total sludge adsorption:    71.36  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       0.000755        29.8         1000       
   Water     8.86            900          1000       
   Soil      76.9            1.8e+003     1000       
   Sediment  14.3            8.1e+003     0          
     Persistence Time: 2.14e+003 hr

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