ChemSpider 2D Image | MFCD00812827 | C23H22N2O4

MFCD00812827

  • Molecular FormulaC23H22N2O4
  • Average mass390.432 Da
  • Monoisotopic mass390.157959 Da
  • ChemSpider ID872379

  • Double-bond stereo - Double-bond stereo

More details:

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

Benzamide, N-phenyl-2-[[(1E)-(3,4,5-trimethoxyphenyl)methylene]amino]- [ACD/Index Name]
MFCD00812827
N-Phenyl-2-[(E)-(3,4,5-trimethoxybenzyliden)amino]benzamid [German] [ACD/IUPAC Name]
N-Phenyl-2-[(E)-(3,4,5-trimethoxybenzylidene)amino]benzamide [ACD/IUPAC Name]
N-Phényl-2-[(E)-(3,4,5-triméthoxybenzylidène)amino]benzamide [French] [ACD/IUPAC Name]
N-phenyl-2-{[(E)-(3,4,5-trimethoxyphenyl)methylidene]amino}benzamide
(E)-N-phenyl-2-((3,4,5-trimethoxybenzylidene)amino)benzamide
{2-[(1E)-2-(3,4,5-trimethoxyphenyl)-1-azavinyl]phenyl}-N-benzamide
1164487-67-5 [RN]
N-PHENYL-2-((3,4,5-TRIMETHOXY-BENZYLIDENE)-AMINO)-BENZAMIDE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-329/11378408 [DBID]
MLS000704156 [DBID]
SMR000228562 [DBID]
ZINC04616611 [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: 522.5±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: 269.8±30.1 °C
    Index of Refraction: 1.568
    Molar Refractivity: 111.5±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 4.10
    ACD/LogD (pH 5.5): 3.66
    ACD/BCF (pH 5.5): 358.30
    ACD/KOC (pH 5.5): 2340.90
    ACD/LogD (pH 7.4): 3.67
    ACD/BCF (pH 7.4): 359.89
    ACD/KOC (pH 7.4): 2351.26
    Polar Surface Area: 69 Å2
    Polarizability: 44.2±0.5 10-24cm3
    Surface Tension: 40.3±7.0 dyne/cm
    Molar Volume: 340.7±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) =  3.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  561.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  241.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.24E-012  (Modified Grain method)
    Subcooled liquid VP: 7.15E-010 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):  4.217
       log Kow used: 3.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.026758 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.62E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.947E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.42  (KowWin est)
  Log Kaw used:  -12.724  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.144
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2956
   Biowin2 (Non-Linear Model)     :   0.9998
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1298  (months      )
   Biowin4 (Primary Survey Model) :   3.7261  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3448
   Biowin6 (MITI Non-Linear Model):   0.0954
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2349
 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):  9.53E-008 Pa (7.15E-010 mm Hg)
  Log Koa (Koawin est  ): 16.144
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  31.5 
       Octanol/air (Koa) model:  3.42E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 204.4288 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.628 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.709E+004
      Log Koc:  4.887 

 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 = 1.933 (BCF = 85.68)
       log Kow used: 3.42 (estimated)

 Volatilization from Water:
    Henry LC:  4.62E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.504E+011  hours   (1.043E+010 days)
    Half-Life from Model Lake : 2.732E+012  hours   (1.138E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              11.34  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    11.17  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       4.49e-005       1.26         1000       
   Water     9.36            1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  0.659           1.3e+004     0          
     Persistence Time: 2.81e+003 hr

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