ChemSpider 2D Image | 4TERTBUTYL4AMINOBIPHENYL | C16H19N

4TERTBUTYL4AMINOBIPHENYL

  • Molecular FormulaC16H19N
  • Average mass225.329 Da
  • Monoisotopic mass225.151749 Da
  • ChemSpider ID12930241

More details:

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

[1,1'-Biphenyl]-4-amine, 4'-(1,1-dimethylethyl)- [ACD/Index Name]
4'-(2-Methyl-2-propanyl)-4-biphenylamin [German] [ACD/IUPAC Name]
4'-(2-Methyl-2-propanyl)-4-biphenylamine [ACD/IUPAC Name]
4'-(2-Méthyl-2-propanyl)-4-biphénylamine [French] [ACD/IUPAC Name]
4TERTBUTYL4AMINOBIPHENYL
4'-tert-Butylbiphenyl-4-amine
5728-71-2 [RN]
[5728-71-2] [RN]
4-(4-tert-butylphenyl)aniline
4'-(tert-butyl)[1,1'-biphenyl]-4-amine
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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: 1.0±0.1 g/cm3
    Boiling Point: 341.8±11.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 58.5±3.0 kJ/mol
    Flash Point: 164.2±14.6 °C
    Index of Refraction: 1.571
    Molar Refractivity: 73.5±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 2
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 4.46
    ACD/LogD (pH 5.5): 4.47
    ACD/BCF (pH 5.5): 1448.92
    ACD/KOC (pH 5.5): 6255.46
    ACD/LogD (pH 7.4): 4.50
    ACD/BCF (pH 7.4): 1544.83
    ACD/KOC (pH 7.4): 6669.53
    Polar Surface Area: 26 Å2
    Polarizability: 29.1±0.5 10-24cm3
    Surface Tension: 37.8±3.0 dyne/cm
    Molar Volume: 223.7±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) =  4.75

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  362.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  118.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.01E-006  (Modified Grain method)
    Subcooled liquid VP: 6.79E-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):  2.833
       log Kow used: 4.75 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.0835 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.77E-007  atm-m3/mole
   Group Method:   3.79E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  8.383E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.75  (KowWin est)
  Log Kaw used:  -4.812  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.562
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2226
   Biowin2 (Non-Linear Model)     :   0.0214
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3541  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2608  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0187
   Biowin6 (MITI Non-Linear Model):   0.0222
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7781
 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):  0.00905 Pa (6.79E-005 mm Hg)
  Log Koa (Koawin est  ): 9.562
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000331 
       Octanol/air (Koa) model:  0.000895 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0118 
       Mackay model           :  0.0258 
       Octanol/air (Koa) model:  0.0668 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  81.4679 E-12 cm3/molecule-sec
      Half-Life =     0.131 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.575 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0188 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.207E+004
      Log Koc:  4.082 

 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 = 2.957 (BCF = 906)
       log Kow used: 4.75 (estimated)

 Volatilization from Water:
    Henry LC:  3.79E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       2320  hours   (96.69 days)
    Half-Life from Model Lake : 2.544E+004  hours   (1060 days)

 Removal In Wastewater Treatment:
    Total removal:              68.24  percent
    Total biodegradation:        0.61  percent
    Total sludge adsorption:    67.62  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.108           3.15         1000       
   Water     13.5            900          1000       
   Soil      68.5            1.8e+003     1000       
   Sediment  17.8            8.1e+003     0          
     Persistence Time: 1.3e+003 hr

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