ChemSpider 2D Image | J0424V222U | C16H19N

J0424V222U

  • Molecular FormulaC16H19N
  • Average mass225.329 Da
  • Monoisotopic mass225.151749 Da
  • ChemSpider ID9622312

More details:

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

(4-tert-Butyl-phenyl)-phenyl-amine
4-(2-Methyl-2-propanyl)-N-phenylanilin [German] [ACD/IUPAC Name]
4-(2-Methyl-2-propanyl)-N-phenylaniline [ACD/IUPAC Name]
4-(2-Méthyl-2-propanyl)-N-phénylaniline [French] [ACD/IUPAC Name]
4496-49-5 [RN]
4-tert-Butyldiphenylamine
4-tert-Butyl-N-phenylaniline
Benzenamine, 4-(1,1-dimethylethyl)-N-phenyl- [ACD/Index Name]
J0424V222U
[4496-49-5] [RN]
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.0±0.1 g/cm3
    Boiling Point: 338.7±21.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 58.2±3.0 kJ/mol
    Flash Point: 163.0±17.5 °C
    Index of Refraction: 1.581
    Molar Refractivity: 74.0±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 4.66
    ACD/LogD (pH 5.5): 4.68
    ACD/BCF (pH 5.5): 2107.31
    ACD/KOC (pH 5.5): 8331.37
    ACD/LogD (pH 7.4): 4.68
    ACD/BCF (pH 7.4): 2107.40
    ACD/KOC (pH 7.4): 8331.72
    Polar Surface Area: 12 Å2
    Polarizability: 29.3±0.5 10-24cm3
    Surface Tension: 37.2±3.0 dyne/cm
    Molar Volume: 222.2±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) =  5.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  326.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  90.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000114  (Modified Grain method)
    Subcooled liquid VP: 0.000484 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):  1.167
       log Kow used: 5.20 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.3094 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.71E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.896E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.20  (KowWin est)
  Log Kaw used:  -3.955  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.155
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3507
   Biowin2 (Non-Linear Model)     :   0.1169
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3761  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2657  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0269
   Biowin6 (MITI Non-Linear Model):   0.0249
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6554
 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):  0.0645 Pa (0.000484 mm Hg)
  Log Koa (Koawin est  ): 9.155
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.65E-005 
       Octanol/air (Koa) model:  0.000351 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00168 
       Mackay model           :  0.00371 
       Octanol/air (Koa) model:  0.0273 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 200.5018 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.640 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00269 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.347E+004
      Log Koc:  4.129 

 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 = 3.305 (BCF = 2017)
       log Kow used: 5.20 (estimated)

 Volatilization from Water:
    Henry LC:  2.71E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      325.8  hours   (13.58 days)
    Half-Life from Model Lake :       3681  hours   (153.4 days)

 Removal In Wastewater Treatment:
    Total removal:              83.12  percent
    Total biodegradation:        0.71  percent
    Total sludge adsorption:    82.38  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0391          1.28         1000       
   Water     9.88            900          1000       
   Soil      55.5            1.8e+003     1000       
   Sediment  34.6            8.1e+003     0          
     Persistence Time: 1.56e+003 hr

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