ChemSpider 2D Image | EBBA | C19H23NO

EBBA

  • Molecular FormulaC19H23NO
  • Average mass281.392 Da
  • Monoisotopic mass281.177979 Da
  • ChemSpider ID85198

  • 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-ethoxyphenyl)methanimin [German] [ACD/IUPAC Name]
(E)-N-(4-Butylphenyl)-1-(4-ethoxyphenyl)methanimine [ACD/IUPAC Name]
(E)-N-(4-Butylphényl)-1-(4-éthoxyphényl)méthanimine [French] [ACD/IUPAC Name]
29743-08-6 [RN]
4-Butyl-N-(4-ethoxybenzylidene)aniline [ACD/IUPAC Name]
4-Butyl-N-[(E)-(4-ethoxyphenyl)methylene]aniline
Benzenamine, 4-butyl-N-[(1E)-(4-ethoxyphenyl)methylene]- [ACD/Index Name]
EBBA
MFCD00009465 [MDL number]
N-(4-Butylphenyl)-1-(4-ethoxyphenyl)methanimine [ACD/IUPAC Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

269522_ALDRICH [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: 417.1±38.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 64.4±3.0 kJ/mol
Flash Point: 166.2±19.3 °C
Index of Refraction: 1.525
Molar Refractivity: 89.1±0.5 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 5.61
ACD/LogD (pH 5.5): 5.46
ACD/BCF (pH 5.5): 8192.21
ACD/KOC (pH 5.5): 21671.38
ACD/LogD (pH 7.4): 5.48
ACD/BCF (pH 7.4): 8658.09
ACD/KOC (pH 7.4): 22903.78
Polar Surface Area: 22 Å2
Polarizability: 35.3±0.5 10-24cm3
Surface Tension: 34.0±7.0 dyne/cm
Molar Volume: 290.9±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) =  5.79

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  380.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  118.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.89E-006  (Modified Grain method)
    Subcooled liquid VP: 2.43E-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):  0.1773
       log Kow used: 5.79 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.10128 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.00E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.035E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.79  (KowWin est)
  Log Kaw used:  -3.087  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.877
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9086
   Biowin2 (Non-Linear Model)     :   0.9754
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7427  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7194  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2196
   Biowin6 (MITI Non-Linear Model):   0.1360
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2369
 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):  0.00324 Pa (2.43E-005 mm Hg)
  Log Koa (Koawin est  ): 8.877
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000926 
       Octanol/air (Koa) model:  0.000185 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0324 
       Mackay model           :  0.069 
       Octanol/air (Koa) model:  0.0146 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  43.1837 E-12 cm3/molecule-sec
      Half-Life =     0.248 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.972 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0507 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.911E+005
      Log Koc:  5.464 

 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 = 3.761 (BCF = 5773)
       log Kow used: 5.79 (estimated)

 Volatilization from Water:
    Henry LC:  2E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      50.82  hours   (2.117 days)
    Half-Life from Model Lake :        695  hours   (28.96 days)

 Removal In Wastewater Treatment:
    Total removal:              91.02  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    90.22  percent
    Total to Air:                0.04  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.125           5.94         1000       
   Water     5.09            900          1000       
   Soil      40.3            1.8e+003     1000       
   Sediment  54.5            8.1e+003     0          
     Persistence Time: 2.17e+003 hr

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