ChemSpider 2D Image | 1-{3-[(E)-(2-Ethoxybenzylidene)amino]phenyl}ethanone | C17H17NO2

1-{3-[(E)-(2-Ethoxybenzylidene)amino]phenyl}ethanone

  • Molecular FormulaC17H17NO2
  • Average mass267.322 Da
  • Monoisotopic mass267.125916 Da
  • ChemSpider ID604423

  • Double-bond stereo - Double-bond stereo

More details:

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

1-(3-{[(E)-(2-ethoxyphenyl)methylidene]amino}phenyl)ethanone
1-{3-[(E)-(2-Ethoxybenzyliden)amino]phenyl}ethanon [German] [ACD/IUPAC Name]
1-{3-[(E)-(2-Ethoxybenzylidene)amino]phenyl}ethanone [ACD/IUPAC Name]
1-{3-[(E)-(2-Éthoxybenzylidène)amino]phényl}éthanone [French] [ACD/IUPAC Name]
Ethanone, 1-[3-[[(1E)-(2-ethoxyphenyl)methylene]amino]phenyl]- [ACD/Index Name]
(E)-1-(3-((2-ethoxybenzylidene)amino)phenyl)ethanone
1-(3-{[(1E)-(2-ethoxyphenyl)methylene]amino}phenyl)ethanone
1-(3-{[(E)-(2-ethoxyphenyl)methylidene]amino}phenyl)-1-ethanone
1-{3-[(2-ethoxybenzylidene)amino]phenyl}ethanone [ACD/IUPAC Name]
1-{3-[(2-Ethoxy-benzylidene)-amino]-phenyl}-ethanone
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC00066038 [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±30.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 70.1±3.0 kJ/mol
    Flash Point: 196.0±19.0 °C
    Index of Refraction: 1.543
    Molar Refractivity: 80.7±0.5 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 2.66
    ACD/LogD (pH 5.5): 3.13
    ACD/BCF (pH 5.5): 141.27
    ACD/KOC (pH 5.5): 1203.52
    ACD/LogD (pH 7.4): 3.13
    ACD/BCF (pH 7.4): 141.44
    ACD/KOC (pH 7.4): 1204.99
    Polar Surface Area: 39 Å2
    Polarizability: 32.0±0.5 10-24cm3
    Surface Tension: 36.8±7.0 dyne/cm
    Molar Volume: 256.0±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) =  3.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  380.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  124.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.59E-006  (Modified Grain method)
    Subcooled liquid VP: 2.51E-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):  21.24
       log Kow used: 3.45 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  39.327 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.41E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.289E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.45  (KowWin est)
  Log Kaw used:  -6.239  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.689
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7590
   Biowin2 (Non-Linear Model)     :   0.7326
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5278  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5169  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3360
   Biowin6 (MITI Non-Linear Model):   0.2069
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2413
 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):  0.00335 Pa (2.51E-005 mm Hg)
  Log Koa (Koawin est  ): 9.689
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000896 
       Octanol/air (Koa) model:  0.0012 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0314 
       Mackay model           :  0.0669 
       Octanol/air (Koa) model:  0.0876 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  36.0426 E-12 cm3/molecule-sec
      Half-Life =     0.297 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.561 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0491 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7793
      Log Koc:  3.892 

 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 = 1.120 (BCF = 13.17)
       log Kow used: 3.45 (estimated)

 Volatilization from Water:
    Henry LC:  1.41E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.789E+004  hours   (2829 days)
    Half-Life from Model Lake : 7.408E+005  hours   (3.087E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              11.94  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    11.77  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       0.0779          7.12         1000       
   Water     13.4            900          1000       
   Soil      85.6            1.8e+003     1000       
   Sediment  0.864           8.1e+003     0          
     Persistence Time: 1.53e+003 hr

    Click to predict properties on the Chemicalize site


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