ChemSpider 2D Image | N-(4-aminophenyl)-4-tert-butylbenzamide | C17H20N2O

N-(4-aminophenyl)-4-tert-butylbenzamide

  • Molecular FormulaC17H20N2O
  • Average mass268.353 Da
  • Monoisotopic mass268.157562 Da
  • ChemSpider ID629497

More details:

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

129488-55-7 [RN]
Benzamide, N-(4-aminophenyl)-4-(1,1-dimethylethyl)- [ACD/Index Name]
N-(4-Aminophenyl)-4-(2-methyl-2-propanyl)benzamid [German] [ACD/IUPAC Name]
N-(4-Aminophenyl)-4-(2-methyl-2-propanyl)benzamide [ACD/IUPAC Name]
N-(4-Aminophényl)-4-(2-méthyl-2-propanyl)benzamide [French] [ACD/IUPAC Name]
N-(4-aminophenyl)-4-tert-butylbenzamide
[129488-55-7] [RN]
N-(4-aminophenyl)[4-(tert-butyl)phenyl]carboxamide
N-(4-aminophenyl)-4-(tert-butyl)benzamide
N-(4-Amino-phenyl)-4-tert-butyl-benzamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BIM-0000922.P001 [DBID]
CBMicro_000750 [DBID]
MFCD02063072 [DBID]
ZINC00123116 [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: 365.6±35.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 61.2±3.0 kJ/mol
    Flash Point: 174.9±25.9 °C
    Index of Refraction: 1.621
    Molar Refractivity: 83.5±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 3
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.63
    ACD/LogD (pH 5.5): 3.11
    ACD/BCF (pH 5.5): 133.19
    ACD/KOC (pH 5.5): 1120.98
    ACD/LogD (pH 7.4): 3.16
    ACD/BCF (pH 7.4): 147.42
    ACD/KOC (pH 7.4): 1240.79
    Polar Surface Area: 55 Å2
    Polarizability: 33.1±0.5 10-24cm3
    Surface Tension: 46.9±3.0 dyne/cm
    Molar Volume: 237.3±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) =  3.69

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  455.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  191.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.21E-009  (Modified Grain method)
    Subcooled liquid VP: 3.51E-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):  13.11
       log Kow used: 3.69 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.7755 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.11E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.673E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.69  (KowWin est)
  Log Kaw used:  -10.343  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.033
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4123
   Biowin2 (Non-Linear Model)     :   0.1492
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2048  (months      )
   Biowin4 (Primary Survey Model) :   3.4042  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0173
   Biowin6 (MITI Non-Linear Model):   0.0156
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3460
 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):  4.68E-005 Pa (3.51E-007 mm Hg)
  Log Koa (Koawin est  ): 14.033
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0641 
       Octanol/air (Koa) model:  26.5 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.698 
       Mackay model           :  0.837 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  60.7297 E-12 cm3/molecule-sec
      Half-Life =     0.176 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.113 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.768 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4196
      Log Koc:  3.623 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.143 (BCF = 139)
       log Kow used: 3.69 (estimated)

 Volatilization from Water:
    Henry LC:  1.11E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.641E+008  hours   (3.6E+007 days)
    Half-Life from Model Lake : 9.426E+009  hours   (3.928E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              18.13  percent
    Total biodegradation:        0.22  percent
    Total sludge adsorption:    17.90  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       2.24e-005       4.23         1000       
   Water     8.9             1.44e+003    1000       
   Soil      89.9            2.88e+003    1000       
   Sediment  1.24            1.3e+004     0          
     Persistence Time: 2.87e+003 hr

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