ChemSpider 2D Image | N-{(E)-[(2,5-Dimethoxyphenyl)amino][(4,6-dimethylpyrimidin-2-yl)amino]methylene}-3-methoxybenzamide | C23H25N5O4

N-{(E)-[(2,5-Dimethoxyphenyl)amino][(4,6-dimethylpyrimidin-2-yl)amino]methylene}-3-methoxybenzamide

  • Molecular FormulaC23H25N5O4
  • Average mass435.476 Da
  • Monoisotopic mass435.190643 Da
  • ChemSpider ID2416530

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

benzamide, N-[(1E)-[(2,5-dimethoxyphenyl)amino][(4,6-dimethyl-2-pyrimidinyl)amino]methylene]-3-methoxy-
Benzamide, N-[(1Z)-[(2,5-dimethoxyphenyl)amino][(4,6-dimethyl-2-pyrimidinyl)amino]methylene]-3-methoxy- [ACD/Index Name]
N-{(E)-[(2,5-Dimethoxyphenyl)amino][(4,6-dimethylpyrimidin-2-yl)amino]methylene}-3-methoxybenzamide
N-{(Z)-[(2,5-Dimethoxyphenyl)amino][(4,6-dimethyl-2-pyrimidinyl)amino]methylen}-3-methoxybenzamid [German] [ACD/IUPAC Name]
N-{(Z)-[(2,5-Dimethoxyphenyl)amino][(4,6-dimethyl-2-pyrimidinyl)amino]methylene}-3-methoxybenzamide [ACD/IUPAC Name]
N-{(Z)-[(2,5-Diméthoxyphényl)amino][(4,6-diméthyl-2-pyrimidinyl)amino]méthylène}-3-méthoxybenzamide [French] [ACD/IUPAC Name]
(2E)-3-[(2,5-dimethoxyphenyl)amino]-3-[(4,6-dimethylpyrimidin-2-yl)amino]-1-(3-methoxyphenyl)-2-azaprop-2-en-1-one
878440-22-3 [RN]
N-(2,5-Dimethoxy-phenyl)-N'-(4,6-dimethyl-pyrimidin-2-yl)-N''-(3-methoxy-benzoyl)-guanidine
N-[(2,5-dimethoxyanilino)-[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]-3-methoxybenzamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 13558099 [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: 631.6±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 93.4±3.0 kJ/mol
    Flash Point: 335.8±34.3 °C
    Index of Refraction: 1.597
    Molar Refractivity: 120.3±0.5 cm3
    #H bond acceptors: 9
    #H bond donors: 2
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 0
    ACD/LogP: 3.96
    ACD/LogD (pH 5.5): 3.78
    ACD/BCF (pH 5.5): 437.22
    ACD/KOC (pH 5.5): 2702.80
    ACD/LogD (pH 7.4): 3.78
    ACD/BCF (pH 7.4): 437.22
    ACD/KOC (pH 7.4): 2702.81
    Polar Surface Area: 107 Å2
    Polarizability: 47.7±0.5 10-24cm3
    Surface Tension: 42.7±7.0 dyne/cm
    Molar Volume: 353.0±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) =  3.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  581.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  250.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.65E-013  (Modified Grain method)
    Subcooled liquid VP: 2.19E-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):  4.342
       log Kow used: 3.08 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  31.433 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.21E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.010E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.08  (KowWin est)
  Log Kaw used:  -16.044  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.124
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5778
   Biowin2 (Non-Linear Model)     :   0.7130
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6428  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0970  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1632
   Biowin6 (MITI Non-Linear Model):   0.0010
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9312
 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):  2.92E-008 Pa (2.19E-010 mm Hg)
  Log Koa (Koawin est  ): 19.124
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  103 
       Octanol/air (Koa) model:  3.27E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 202.7608 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.633 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.47E+005
      Log Koc:  5.540 

 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 = 1.669 (BCF = 46.62)
       log Kow used: 3.08 (estimated)

 Volatilization from Water:
    Henry LC:  2.21E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.529E+014  hours   (2.304E+013 days)
    Half-Life from Model Lake : 6.031E+015  hours   (2.513E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               6.43  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.30  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       3.08e-008       1.27         1000       
   Water     6.36            4.32e+003    1000       
   Soil      93.4            8.64e+003    1000       
   Sediment  0.22            3.89e+004    0          
     Persistence Time: 6.72e+003 hr

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