ChemSpider 2D Image | N-(4-Methoxybenzylidene)-4-butylaniline | C18H21NO

N-(4-Methoxybenzylidene)-4-butylaniline

  • Molecular FormulaC18H21NO
  • Average mass267.365 Da
  • Monoisotopic mass267.162323 Da
  • ChemSpider ID30817
  • Double-bond stereo - Double-bond stereo


More details:






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

N-(4-Methoxybenzylidene)-4-butylaniline
N-(4'-Methoxybenzylidene)-4-butylaniline
(E)-N-(4-Butylphenyl)-1-(4-methoxyphenyl)methanimin [German] [ACD/IUPAC Name]
(E)-N-(4-Butylphenyl)-1-(4-methoxyphenyl)methanimine [ACD/IUPAC Name]
(E)-N-(4-Butylphényl)-1-(4-méthoxyphényl)méthanimine [French] [ACD/IUPAC Name]
26227-73-6 [RN]
4-Butyl-N-(4-methoxybenzylidene)aniline
4-butyl-N-[(1E)-(4-methoxyphenyl)methylidene]aniline
4-Butyl-N-[(E)-(4-methoxyphenyl)methylene]aniline
Benzenamine, 4-butyl-N-[(1E)-(4-methoxyphenyl)methylene]- [ACD/Index Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

158224_SIAL [DBID]
BRN 0790714 [DBID]
CCRIS 4668 [DBID]
ZINC02013121 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 403.9±38.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 63.0±3.0 kJ/mol
Flash Point: 160.0±19.3 °C
Index of Refraction: 1.527
Molar Refractivity: 84.5±0.5 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 5.08
ACD/LogD (pH 5.5): 4.72
ACD/BCF (pH 5.5): 2260.95
ACD/KOC (pH 5.5): 8630.32
ACD/LogD (pH 7.4): 4.75
ACD/BCF (pH 7.4): 2382.93
ACD/KOC (pH 7.4): 9095.94
Polar Surface Area: 22 Å2
Polarizability: 33.5±0.5 10-24cm3
Surface Tension: 34.0±7.0 dyne/cm
Molar Volume: 274.8±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) =  5.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  369.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  109.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.85E-006  (Modified Grain method)
    Subcooled liquid VP: 4.62E-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):  0.5597
       log Kow used: 5.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.3314 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.50E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.306E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.30  (KowWin est)
  Log Kaw used:  -3.212  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.512
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9153
   Biowin2 (Non-Linear Model)     :   0.9798
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7737  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7396  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2119
   Biowin6 (MITI Non-Linear Model):   0.1331
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2629
 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):  0.00616 Pa (4.62E-005 mm Hg)
  Log Koa (Koawin est  ): 8.512
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000487 
       Octanol/air (Koa) model:  7.98E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0173 
       Mackay model           :  0.0375 
       Octanol/air (Koa) model:  0.00634 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  37.8399 E-12 cm3/molecule-sec
      Half-Life =     0.283 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.392 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0274 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.578E+005
      Log Koc:  5.198 

 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 = 3.383 (BCF = 2417)
       log Kow used: 5.30 (estimated)

 Volatilization from Water:
    Henry LC:  1.5E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      65.49  hours   (2.729 days)
    Half-Life from Model Lake :      851.6  hours   (35.48 days)

 Removal In Wastewater Treatment:
    Total removal:              85.20  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    84.39  percent
    Total to Air:                0.08  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.471           6.78         1000       
   Water     14.6            360          1000       
   Soil      53.8            720          1000       
   Sediment  31.2            3.24e+003    0          
     Persistence Time: 648 hr




                    

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