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Search term: MF = 'C_{21}H_{19}NO_{2}'
ChemSpider 2D Image | N-{(E)-[2-(Benzyloxy)phenyl]methylene}-4-methoxyaniline | C21H19NO2

N-{(E)-[2-(Benzyloxy)phenyl]methylene}-4-methoxyaniline

  • Molecular FormulaC21H19NO2
  • Average mass317.381 Da
  • Monoisotopic mass317.141571 Da
  • ChemSpider ID604300

  • Double-bond stereo - Double-bond stereo

More details:

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

(E)-1-[2-(Benzyloxy)phenyl]-N-(4-methoxyphenyl)methanimin [German] [ACD/IUPAC Name]
(E)-1-[2-(Benzyloxy)phenyl]-N-(4-methoxyphenyl)methanimine [ACD/IUPAC Name]
(E)-1-[2-(Benzyloxy)phényl]-N-(4-méthoxyphényl)méthanimine [French] [ACD/IUPAC Name]
Benzenamine, 4-methoxy-N-[(1E)-[2-(phenylmethoxy)phenyl]methylene]- [ACD/Index Name]
N-{(E)-[2-(Benzyloxy)phenyl]methylene}-4-methoxyaniline
(1E)-1-[2-(BENZYLOXY)PHENYL]-N-(4-METHOXYPHENYL)METHANIMINE
(2-Benzyloxy-benzylidene)-(4-methoxy-phenyl)-amine
(E)-N-(2-(benzyloxy)benzylidene)-4-methoxyaniline
[2-(benzyloxy)benzylidene](4-methoxyphenyl)amine
{(1E)-[2-(benzyloxy)phenyl]methylene}(4-methoxyphenyl)amine
More...

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

AN-329/11450166 [DBID]
TimTec1_002738 [DBID]
ZINC00065724 [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: 496.6±35.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 73.5±3.0 kJ/mol
    Flash Point: 203.5±18.5 °C
    Index of Refraction: 1.558
    Molar Refractivity: 97.3±0.5 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 4.10
    ACD/LogD (pH 5.5): 4.37
    ACD/BCF (pH 5.5): 1238.52
    ACD/KOC (pH 5.5): 5669.03
    ACD/LogD (pH 7.4): 4.38
    ACD/BCF (pH 7.4): 1258.38
    ACD/KOC (pH 7.4): 5759.95
    Polar Surface Area: 31 Å2
    Polarizability: 38.6±0.5 10-24cm3
    Surface Tension: 38.4±7.0 dyne/cm
    Molar Volume: 301.9±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) =  5.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  430.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  158.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.43E-008  (Modified Grain method)
    Subcooled liquid VP: 1.49E-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):  0.4533
       log Kow used: 5.07 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.093075 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.78E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.924E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.07  (KowWin est)
  Log Kaw used:  -5.944  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.014
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9884
   Biowin2 (Non-Linear Model)     :   0.9918
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4035  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5489  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2002
   Biowin6 (MITI Non-Linear Model):   0.0934
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1159
 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):  0.000199 Pa (1.49E-006 mm Hg)
  Log Koa (Koawin est  ): 11.014
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0151 
       Octanol/air (Koa) model:  0.0254 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.353 
       Mackay model           :  0.547 
       Octanol/air (Koa) model:  0.67 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  62.7790 E-12 cm3/molecule-sec
      Half-Life =     0.170 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.045 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.45 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.333E+005
      Log Koc:  5.637 

 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 = 3.205 (BCF = 1602)
       log Kow used: 5.07 (estimated)

 Volatilization from Water:
    Henry LC:  2.78E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.752E+004  hours   (1563 days)
    Half-Life from Model Lake : 4.095E+005  hours   (1.706E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              79.80  percent
    Total biodegradation:        0.69  percent
    Total sludge adsorption:    79.11  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       0.0802          4.09         1000       
   Water     9.9             900          1000       
   Soil      63.7            1.8e+003     1000       
   Sediment  26.3            8.1e+003     0          
     Persistence Time: 1.69e+003 hr

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