ChemSpider 2D Image | N-{(E)-[(3,4-Dimethoxyphenyl)amino][(4,6-dimethylpyrimidin-2-yl)amino]methylene}benzamide | C22H23N5O3

N-{(E)-[(3,4-Dimethoxyphenyl)amino][(4,6-dimethylpyrimidin-2-yl)amino]methylene}benzamide

  • Molecular FormulaC22H23N5O3
  • Average mass405.450 Da
  • Monoisotopic mass405.180084 Da
  • ChemSpider ID1456187

More details:

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

Benzamide, N-[(1E)-[(3,4-dimethoxyphenyl)amino][(4,6-dimethyl-2-pyrimidinyl)amino]methylene]-
Benzamide, N-[(1Z)-[(3,4-dimethoxyphenyl)amino][(4,6-dimethyl-2-pyrimidinyl)amino]methylene]- [ACD/Index Name]
N-{(E)-[(3,4-Dimethoxyphenyl)amino][(4,6-dimethylpyrimidin-2-yl)amino]methylene}benzamide
N-{(Z)-[(3,4-Dimethoxyphenyl)amino][(4,6-dimethyl-2-pyrimidinyl)amino]methylen}benzamid [German] [ACD/IUPAC Name]
N-{(Z)-[(3,4-Dimethoxyphenyl)amino][(4,6-dimethyl-2-pyrimidinyl)amino]methylene}benzamide [ACD/IUPAC Name]
N-{(Z)-[(3,4-Diméthoxyphényl)amino][(4,6-diméthyl-2-pyrimidinyl)amino]méthylène}benzamide [French] [ACD/IUPAC Name]
N-{(Z)-[(3,4-Dimethoxyphenyl)amino][(4,6-dimethylpyrimidin-2-yl)amino]methylene}benzamide
(NE)-N-[(3,4-DIMETHOXYANILINO)-[(4,6-DIMETHYLPYRIMIDIN-2-YL)AMINO]METHYLIDENE]BENZAMIDE
(NZ)-N-[(3,4-DIMETHOXYANILINO)-[(4,6-DIMETHYLPYRIMIDIN-2-YL)AMINO]METHYLIDENE]BENZAMIDE
351190-76-6 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 01045014 [DBID]
EU-0075354 [DBID]
ZINC04046721 [DBID]
ZINC04785390 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 582.0±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 87.0±3.0 kJ/mol
    Flash Point: 305.8±32.9 °C
    Index of Refraction: 1.607
    Molar Refractivity: 114.5±0.5 cm3
    #H bond acceptors: 8
    #H bond donors: 2
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 3.70
    ACD/LogD (pH 5.5): 3.40
    ACD/BCF (pH 5.5): 226.07
    ACD/KOC (pH 5.5): 1685.66
    ACD/LogD (pH 7.4): 3.40
    ACD/BCF (pH 7.4): 226.07
    ACD/KOC (pH 7.4): 1685.68
    Polar Surface Area: 98 Å2
    Polarizability: 45.4±0.5 10-24cm3
    Surface Tension: 43.8±7.0 dyne/cm
    Molar Volume: 331.3±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) =  2.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  558.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  239.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.27E-012  (Modified Grain method)
    Subcooled liquid VP: 8.96E-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):  21.66
       log Kow used: 2.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  62.195 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.74E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.052E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.48  (KowWin est)
  Log Kaw used:  -14.816  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.296
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5883
   Biowin2 (Non-Linear Model)     :   0.7083
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7893  (months      )
   Biowin4 (Primary Survey Model) :   3.0681  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2613
   Biowin6 (MITI Non-Linear Model):   0.0007
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9069
 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):  1.19E-007 Pa (8.96E-010 mm Hg)
  Log Koa (Koawin est  ): 17.296
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  25.1 
       Octanol/air (Koa) model:  4.85E+004 
   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 = 201.9312 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.636 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    :  1.109E+005
      Log Koc:  5.045 

 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 = 1.208 (BCF = 16.16)
       log Kow used: 2.48 (estimated)

 Volatilization from Water:
    Henry LC:  3.74E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.152E+013  hours   (1.313E+012 days)
    Half-Life from Model Lake : 3.439E+014  hours   (1.433E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               3.04  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.94  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       3.44e-007       1.27         1000       
   Water     14.9            1.44e+003    1000       
   Soil      85              2.88e+003    1000       
   Sediment  0.123           1.3e+004     0          
     Persistence Time: 2.35e+003 hr

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