ChemSpider 2D Image | 2-(4-tert-butylbenzoyl)aniline | C17H19NO

2-(4-tert-butylbenzoyl)aniline

  • Molecular FormulaC17H19NO
  • Average mass253.339 Da
  • Monoisotopic mass253.146667 Da
  • ChemSpider ID9153175

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

(2-Amino-phenyl)-(4-tert-butyl-phen; yl)-methanone
(2-Aminophenyl)(4-tert-butylphenyl)methanone
(2-AMINO-PHENYL)-(4-TERT-BUTYL-PHENYL)-METHANONE
(2-Aminophenyl)[4-(2-methyl-2-propanyl)phenyl]methanon [German] [ACD/IUPAC Name]
(2-Aminophenyl)[4-(2-methyl-2-propanyl)phenyl]methanone [ACD/IUPAC Name]
(2-Aminophényl)[4-(2-méthyl-2-propanyl)phényl]méthanone [French] [ACD/IUPAC Name]
2-(4-tert-butylbenzoyl)aniline
461694-82-6 [RN]
Methanone, (2-aminophenyl)[4-(1,1-dimethylethyl)phenyl]- [ACD/Index Name]
(2-Aminophenyl) [(4-(1,1-dimehtylethyl)phenyl]-methanone
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 418.7±38.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 67.2±3.0 kJ/mol
Flash Point: 207.0±26.8 °C
Index of Refraction: 1.580
Molar Refractivity: 78.7±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.19
ACD/LogD (pH 5.5): 4.28
ACD/BCF (pH 5.5): 1052.78
ACD/KOC (pH 5.5): 5069.77
ACD/LogD (pH 7.4): 4.28
ACD/BCF (pH 7.4): 1052.78
ACD/KOC (pH 7.4): 5069.78
Polar Surface Area: 43 Å2
Polarizability: 31.2±0.5 10-24cm3
Surface Tension: 41.6±3.0 dyne/cm
Molar Volume: 236.5±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) =  4.95

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  382.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  137.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.64E-006  (Modified Grain method)
    Subcooled liquid VP: 2.23E-005 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):  1.336
       log Kow used: 4.95 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  40.307 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.77E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.092E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.95  (KowWin est)
  Log Kaw used:  -7.140  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.090
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2161
   Biowin2 (Non-Linear Model)     :   0.0093
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2698  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1982  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0531
   Biowin6 (MITI Non-Linear Model):   0.0227
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1700
 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):  0.00297 Pa (2.23E-005 mm Hg)
  Log Koa (Koawin est  ): 12.090
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00101 
       Octanol/air (Koa) model:  0.302 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0352 
       Mackay model           :  0.0747 
       Octanol/air (Koa) model:  0.96 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 102.5474 E-12 cm3/molecule-sec
      Half-Life =     0.104 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.252 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0549 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2124
      Log Koc:  3.327 

 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 = 2.273 (BCF = 187.7)
       log Kow used: 4.95 (estimated)

 Volatilization from Water:
    Henry LC:  1.77E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.265E+005  hours   (2.194E+004 days)
    Half-Life from Model Lake : 5.744E+006  hours   (2.393E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              76.05  percent
    Total biodegradation:        0.67  percent
    Total sludge adsorption:    75.39  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       0.01            2.5          1000       
   Water     8.83            900          1000       
   Soil      73.1            1.8e+003     1000       
   Sediment  18.1            8.1e+003     0          
     Persistence Time: 2.06e+003 hr




                    

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