ChemSpider 2D Image | MFCD00026793 | C16H17NO2

MFCD00026793

  • Molecular FormulaC16H17NO2
  • Average mass255.312 Da
  • Monoisotopic mass255.125931 Da
  • ChemSpider ID458360

  • Double-bond stereo - Double-bond stereo

More details:

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

(E)-N-(4-Ethoxyphenyl)-1-(4-methoxyphenyl)methanimin [German] [ACD/IUPAC Name]
(E)-N-(4-Ethoxyphenyl)-1-(4-methoxyphenyl)methanimine [ACD/IUPAC Name]
(E)-N-(4-Éthoxyphényl)-1-(4-méthoxyphényl)méthanimine [French] [ACD/IUPAC Name]
15475-06-6 [RN]
4-ethoxy-N-[(4-methoxyphenyl)methylene]aniline
4-Ethoxy-N-[(E)-(4-methoxyphenyl)methylene]aniline
Benzenamine, 4-ethoxy-N-[(1E)-(4-methoxyphenyl)methylene]- [ACD/Index Name]
MFCD00026793
N-(4-METHOXYBENZYLIDENE)-P-PHENETIDINE
p-methoxybenzylidene-(4-ethoxyphenyl)-amine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC01045266 [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: 401.9±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 62.8±3.0 kJ/mol
Flash Point: 159.0±17.1 °C
Index of Refraction: 1.527
Molar Refractivity: 76.6±0.5 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.37
ACD/LogD (pH 5.5): 3.86
ACD/BCF (pH 5.5): 491.38
ACD/KOC (pH 5.5): 2854.58
ACD/LogD (pH 7.4): 3.90
ACD/BCF (pH 7.4): 543.35
ACD/KOC (pH 7.4): 3156.51
Polar Surface Area: 31 Å2
Polarizability: 30.4±0.5 10-24cm3
Surface Tension: 34.9±7.0 dyne/cm
Molar Volume: 249.1±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) =  3.85

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  357.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  106.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.37E-005  (Modified Grain method)
    Subcooled liquid VP: 8.54E-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):  11.29
       log Kow used: 3.85 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.92 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.57E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.077E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.85  (KowWin est)
  Log Kaw used:  -4.729  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.579
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8898
   Biowin2 (Non-Linear Model)     :   0.9798
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5187  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6336  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4493
   Biowin6 (MITI Non-Linear Model):   0.3757
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3286
 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):  0.0114 Pa (8.54E-005 mm Hg)
  Log Koa (Koawin est  ): 8.579
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000263 
       Octanol/air (Koa) model:  9.31E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00943 
       Mackay model           :  0.0206 
       Octanol/air (Koa) model:  0.00739 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  58.4099 E-12 cm3/molecule-sec
      Half-Life =     0.183 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.197 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.015 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.946E+004
      Log Koc:  4.289 

 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 = 2.268 (BCF = 185.3)
       log Kow used: 3.85 (estimated)

 Volatilization from Water:
    Henry LC:  4.57E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       2049  hours   (85.36 days)
    Half-Life from Model Lake : 2.248E+004  hours   (936.8 days)

 Removal In Wastewater Treatment:
    Total removal:              23.73  percent
    Total biodegradation:        0.27  percent
    Total sludge adsorption:    23.44  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.174           4.39         1000       
   Water     17.1            900          1000       
   Soil      79.9            1.8e+003     1000       
   Sediment  2.83            8.1e+003     0          
     Persistence Time: 1.11e+003 hr

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