ChemSpider 2D Image | N-{3-Ethoxy-4-[(4-methylbenzyl)oxy]benzyl}-2-ethylaniline | C25H29NO2

N-{3-Ethoxy-4-[(4-methylbenzyl)oxy]benzyl}-2-ethylaniline

  • Molecular FormulaC25H29NO2
  • Average mass375.503 Da
  • Monoisotopic mass375.219818 Da
  • ChemSpider ID1384371

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

Benzenemethanamine, 3-ethoxy-N-(2-ethylphenyl)-4-[(4-methylphenyl)methoxy]- [ACD/Index Name]
N-{3-Ethoxy-4-[(4-methylbenzyl)oxy]benzyl}-2-ethylanilin [German] [ACD/IUPAC Name]
N-{3-Ethoxy-4-[(4-methylbenzyl)oxy]benzyl}-2-ethylaniline [ACD/IUPAC Name]
N-{3-Éthoxy-4-[(4-méthylbenzyl)oxy]benzyl}-2-éthylaniline [French] [ACD/IUPAC Name]
664318-93-8 [RN]
AC1LWH8H
AGN-PC-0K8UM7
MCULE-5852084919
MolPort-002-813-543
N-[[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-2-ethylaniline
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AH-487/41803892 [DBID]
ZINC02093853 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.1±0.1 g/cm3
    Boiling Point: 522.4±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 79.6±3.0 kJ/mol
    Flash Point: 226.7±19.6 °C
    Index of Refraction: 1.597
    Molar Refractivity: 117.2±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 1
    ACD/LogP: 6.50
    ACD/LogD (pH 5.5): 6.00
    ACD/BCF (pH 5.5): 21273.47
    ACD/KOC (pH 5.5): 43411.11
    ACD/LogD (pH 7.4): 6.01
    ACD/BCF (pH 7.4): 21590.89
    ACD/KOC (pH 7.4): 44058.83
    Polar Surface Area: 30 Å2
    Polarizability: 46.5±0.5 10-24cm3
    Surface Tension: 42.5±3.0 dyne/cm
    Molar Volume: 343.9±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) =  6.46

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  481.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  199.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.15E-009  (Modified Grain method)
    Subcooled liquid VP: 7.89E-008 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):  0.01317
       log Kow used: 6.46 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00081023 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.05E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.315E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.46  (KowWin est)
  Log Kaw used:  -8.077  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.537
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7082
   Biowin2 (Non-Linear Model)     :   0.8054
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9684  (months      )
   Biowin4 (Primary Survey Model) :   3.2148  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1572
   Biowin6 (MITI Non-Linear Model):   0.0056
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7768
 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):  1.05E-005 Pa (7.89E-008 mm Hg)
  Log Koa (Koawin est  ): 14.537
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.285 
       Octanol/air (Koa) model:  84.5 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.912 
       Mackay model           :  0.958 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 126.1878 E-12 cm3/molecule-sec
      Half-Life =     0.085 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.017 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.935 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.191E+005
      Log Koc:  5.715 

 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 = 4.275 (BCF = 1.883e+004)
       log Kow used: 6.46 (estimated)

 Volatilization from Water:
    Henry LC:  2.05E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.534E+006  hours   (2.306E+005 days)
    Half-Life from Model Lake : 6.038E+007  hours   (2.516E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              93.38  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.60  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.00553         2.03         1000       
   Water     1.73            1.44e+003    1000       
   Soil      42.1            2.88e+003    1000       
   Sediment  56.2            1.3e+004     0          
     Persistence Time: 5.33e+003 hr

    Click to predict properties on the Chemicalize site


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