ChemSpider 2D Image | (E)-N-(4-Ethylphenyl)-1-[4-(hexyloxy)phenyl]methanimine | C21H27NO

(E)-N-(4-Ethylphenyl)-1-[4-(hexyloxy)phenyl]methanimine

  • Molecular FormulaC21H27NO
  • Average mass309.445 Da
  • Monoisotopic mass309.209259 Da
  • ChemSpider ID263813

  • Double-bond stereo - Double-bond stereo

More details:

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

(E)-N-(4-Ethylphenyl)-1-[4-(hexyloxy)phenyl]methanimin [German] [ACD/IUPAC Name]
(E)-N-(4-Ethylphenyl)-1-[4-(hexyloxy)phenyl]methanimine [ACD/IUPAC Name]
(E)-N-(4-Éthylphényl)-1-[4-(hexyloxy)phényl]méthanimine [French] [ACD/IUPAC Name]
Benzenamine, 4-ethyl-N-[(1E)-[4-(hexyloxy)phenyl]methylene]- [ACD/Index Name]
(E)-4-Ethyl-N-(4-(hexyloxy)benzylidene)aniline
101155-84-4 [RN]
37599-77-2 [RN]
4-ethyl-N-((1E)-(4-(hexyloxy)phenyl)methylidene)aniline
4-ethyl-N-((1E)-(4-(hexyloxy)phenyl)methylidene)aniline (en)
MFCD01846537
More...

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

NSC171011 [DBID]
ZINC01692754 [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: 443.1±38.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 67.4±3.0 kJ/mol
    Flash Point: 178.4±19.3 °C
    Index of Refraction: 1.521
    Molar Refractivity: 98.3±0.5 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 1
    ACD/LogP: 6.67
    ACD/LogD (pH 5.5): 6.65
    ACD/BCF (pH 5.5): 65898.83
    ACD/KOC (pH 5.5): 96337.77
    ACD/LogD (pH 7.4): 6.68
    ACD/BCF (pH 7.4): 69769.12
    ACD/KOC (pH 7.4): 101995.76
    Polar Surface Area: 22 Å2
    Polarizability: 39.0±0.5 10-24cm3
    Surface Tension: 33.9±7.0 dyne/cm
    Molar Volume: 323.1±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) =  6.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  403.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  136.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.04E-007  (Modified Grain method)
    Subcooled liquid VP: 6.67E-006 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):  0.01766
       log Kow used: 6.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0093923 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.52E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.162E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.78  (KowWin est)
  Log Kaw used:  -2.842  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.622
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8952
   Biowin2 (Non-Linear Model)     :   0.9639
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6807  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6789  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2349
   Biowin6 (MITI Non-Linear Model):   0.1419
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1850
 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):  0.000889 Pa (6.67E-006 mm Hg)
  Log Koa (Koawin est  ): 9.622
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00337 
       Octanol/air (Koa) model:  0.00103 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.109 
       Mackay model           :  0.213 
       Octanol/air (Koa) model:  0.076 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  49.4045 E-12 cm3/molecule-sec
      Half-Life =     0.216 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.598 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.161 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.902E+005
      Log Koc:  5.996 

 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 = 4.518 (BCF = 3.294e+004)
       log Kow used: 6.78 (estimated)

 Volatilization from Water:
    Henry LC:  3.52E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      31.06  hours   (1.294 days)
    Half-Life from Model Lake :      486.3  hours   (20.26 days)

 Removal In Wastewater Treatment:
    Total removal:              93.72  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.94  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       0.0775          5.2          1000       
   Water     2.3             900          1000       
   Soil      30              1.8e+003     1000       
   Sediment  67.6            8.1e+003     0          
     Persistence Time: 2.95e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement