ChemSpider 2D Image | 4-Isopropyl-N-(4-methylphenyl)aniline | C16H19N

4-Isopropyl-N-(4-methylphenyl)aniline

  • Molecular FormulaC16H19N
  • Average mass225.329 Da
  • Monoisotopic mass225.151749 Da
  • ChemSpider ID15365948

More details:

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

4-Isopropyl-N-(4-methylphenyl)anilin [German] [ACD/IUPAC Name]
4-Isopropyl-N-(4-methylphenyl)aniline [ACD/IUPAC Name]
4-Isopropyl-N-(4-méthylphényl)aniline [French] [ACD/IUPAC Name]
Benzenamine, 4-methyl-N-[4-(1-methylethyl)phenyl]- [ACD/Index Name]
(4-Isopropylphenyl)-p-tolylamine
(4-Isopropylphenyl)-p-tolyl-amine
(4-Isopropyl-phenyl)-p-tolyl-amine
[494834-22-9] [RN]
494834-22-9 [RN]
4-isopropyl-N-p-tolylaniline
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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: 347.1±21.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 59.1±3.0 kJ/mol
    Flash Point: 169.4±17.5 °C
    Index of Refraction: 1.588
    Molar Refractivity: 74.6±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 4.77
    ACD/LogD (pH 5.5): 4.78
    ACD/BCF (pH 5.5): 2517.53
    ACD/KOC (pH 5.5): 9462.27
    ACD/LogD (pH 7.4): 4.78
    ACD/BCF (pH 7.4): 2517.89
    ACD/KOC (pH 7.4): 9463.62
    Polar Surface Area: 12 Å2
    Polarizability: 29.6±0.5 10-24cm3
    Surface Tension: 38.7±3.0 dyne/cm
    Molar Volume: 221.8±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) =  5.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  331.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  96.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.54E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000368 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):  0.9701
       log Kow used: 5.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.91581 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.25E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.305E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.29  (KowWin est)
  Log Kaw used:  -4.036  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.326
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5159
   Biowin2 (Non-Linear Model)     :   0.2801
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4166  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2772  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0177
   Biowin6 (MITI Non-Linear Model):   0.0257
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8175
 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):  0.0491 Pa (0.000368 mm Hg)
  Log Koa (Koawin est  ): 9.326
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.11E-005 
       Octanol/air (Koa) model:  0.00052 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0022 
       Mackay model           :  0.00487 
       Octanol/air (Koa) model:  0.0399 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 202.4106 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.634 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00354 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.509E+004
      Log Koc:  4.179 

 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 = 3.377 (BCF = 2381)
       log Kow used: 5.29 (estimated)

 Volatilization from Water:
    Henry LC:  2.25E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      392.1  hours   (16.34 days)
    Half-Life from Model Lake :       4404  hours   (183.5 days)

 Removal In Wastewater Treatment:
    Total removal:              84.99  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    84.25  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       0.0366          1.27         1000       
   Water     9.07            900          1000       
   Soil      52.6            1.8e+003     1000       
   Sediment  38.3            8.1e+003     0          
     Persistence Time: 1.65e+003 hr

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