ChemSpider 2D Image | p-methylbenzylidene p-butylaniline | C18H21N

p-methylbenzylidene p-butylaniline

  • Molecular FormulaC18H21N
  • Average mass251.366 Da
  • Monoisotopic mass251.167404 Da
  • ChemSpider ID110069

  • Double-bond stereo - Double-bond stereo

More details:

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

(E)-N-(4-Butylphenyl)-1-(4-methylphenyl)methanimin [German] [ACD/IUPAC Name]
(E)-N-(4-Butylphenyl)-1-(4-methylphenyl)methanimine [ACD/IUPAC Name]
(E)-N-(4-Butylphényl)-1-(4-méthylphényl)méthanimine [French] [ACD/IUPAC Name]
38549-81-4 [RN]
4-Butyl-N-[(E)-(4-methylphenyl)methylene]aniline
Benzenamine, 4-butyl-N-((4-methylphenyl)methylene)-, (E)-
Benzenamine, 4-butyl-N-[(1E)-(4-methylphenyl)methylene]- [ACD/Index Name]
Benzenamine, 4-butyl-N-[(4-methylphenyl)methylene]-
p-methylbenzylidene p-butylaniline
(1E)-1-(4-butylphenyl)-2-(4-methylphenyl)-1-azaethene
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 0.9±0.1 g/cm3
Boiling Point: 382.7±31.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 60.6±3.0 kJ/mol
Flash Point: 177.6±25.7 °C
Index of Refraction: 1.532
Molar Refractivity: 83.1±0.5 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 5.41
ACD/LogD (pH 5.5): 5.20
ACD/BCF (pH 5.5): 5212.67
ACD/KOC (pH 5.5): 15795.78
ACD/LogD (pH 7.4): 5.21
ACD/BCF (pH 7.4): 5370.21
ACD/KOC (pH 7.4): 16273.18
Polar Surface Area: 12 Å2
Polarizability: 32.9±0.5 10-24cm3
Surface Tension: 33.3±7.0 dyne/cm
Molar Volume: 268.3±7.0 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) =  5.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  357.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  94.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.89E-005  (Modified Grain method)
    Subcooled liquid VP: 8.97E-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):  0.275
       log Kow used: 5.77 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.19751 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Schiff Bases

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.80E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.273E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.77  (KowWin est)
  Log Kaw used:  -1.941  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.711
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8456
   Biowin2 (Non-Linear Model)     :   0.9196
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7923  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6171  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1053
   Biowin6 (MITI Non-Linear Model):   0.0797
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7332
 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):  0.012 Pa (8.97E-005 mm Hg)
  Log Koa (Koawin est  ): 7.711
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000251 
       Octanol/air (Koa) model:  1.26E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00898 
       Mackay model           :  0.0197 
       Octanol/air (Koa) model:  0.00101 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  17.3944 E-12 cm3/molecule-sec
      Half-Life =     0.615 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.379 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0143 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.591E+005
      Log Koc:  5.555 

 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 = 3.742 (BCF = 5525)
       log Kow used: 5.77 (estimated)

 Volatilization from Water:
    Henry LC:  0.00028 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      4.933  hours
    Half-Life from Model Lake :      186.8  hours   (7.782 days)

 Removal In Wastewater Treatment:
    Total removal:              90.96  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    89.77  percent
    Total to Air:                0.43  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.908           14.8         1000       
   Water     8.68            360          1000       
   Soil      45.9            720          1000       
   Sediment  44.5            3.24e+003    0          
     Persistence Time: 759 hr

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