ChemSpider 2D Image | benzamide, N-[(E)-[(4,6-dimethyl-2-pyrimidinyl)amino][(2-fluorophenyl)imino]methyl]-3,5-dimethoxy- | C22H22FN5O3

benzamide, N-[(E)-[(4,6-dimethyl-2-pyrimidinyl)amino][(2-fluorophenyl)imino]methyl]-3,5-dimethoxy-

  • Molecular FormulaC22H22FN5O3
  • Average mass423.440 Da
  • Monoisotopic mass423.170654 Da
  • ChemSpider ID1458461

More details:

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

Benzamide, N-[(1E)-[(4,6-dimethyl-2-pyrimidinyl)amino][(2-fluorophenyl)amino]methylene]-3,5-dimethoxy- [ACD/Index Name]
benzamide, N-[(E)-[(4,6-dimethyl-2-pyrimidinyl)amino][(2-fluorophenyl)imino]methyl]-3,5-dimethoxy-
N-{(E)-[(4,6-Dimethyl-2-pyrimidinyl)amino][(2-fluorophenyl)amino]methylene}-3,5-dimethoxybenzamide [ACD/IUPAC Name]
N-{(E)-[(4,6-Diméthyl-2-pyrimidinyl)amino][(2-fluorophényl)amino]méthylène}-3,5-diméthoxybenzamide [French] [ACD/IUPAC Name]
N-{(E)-[(4,6-Dimethyl-2-pyrimidinyl)amino][(2-fluorphenyl)amino]methylen}-3,5-dimethoxybenzamid [German] [ACD/IUPAC Name]
N-{(E)-[(4,6-Dimethylpyrimidin-2-yl)amino][(2-fluorophenyl)amino]methylene}-3,5-dimethoxybenzamide
(2E)-1-(3,5-dimethoxyphenyl)-3-[(4,6-dimethylpyrimidin-2-yl)amino]-3-[(2-fluorophenyl)amino]-2-azaprop-2-en-1-one
650592-82-8 [RN]
benzamide, N-[(1Z)-[(4,6-dimethyl-2-pyrimidinyl)amino][(2-fluorophenyl)amino]methylene]-3,5-dimethoxy-
N-(3,5-Dimethoxy-benzoyl)-N'-(4,6-dimethyl-pyrimidin-2-yl)-N''-(2-fluoro-phenyl)-guanidine
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 612.4±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 90.9±3.0 kJ/mol
    Flash Point: 324.2±34.3 °C
    Index of Refraction: 1.600
    Molar Refractivity: 114.3±0.5 cm3
    #H bond acceptors: 8
    #H bond donors: 2
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 3.76
    ACD/LogD (pH 5.5): 3.53
    ACD/BCF (pH 5.5): 283.41
    ACD/KOC (pH 5.5): 1981.75
    ACD/LogD (pH 7.4): 3.53
    ACD/BCF (pH 7.4): 283.41
    ACD/KOC (pH 7.4): 1981.75
    Polar Surface Area: 98 Å2
    Polarizability: 45.3±0.5 10-24cm3
    Surface Tension: 42.3±7.0 dyne/cm
    Molar Volume: 334.2±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) =  3.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  555.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  238.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.18E-012  (Modified Grain method)
    Subcooled liquid VP: 1.05E-009 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):  4.084
       log Kow used: 3.20 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  56.412 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.37E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.067E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.20  (KowWin est)
  Log Kaw used:  -14.748  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.948
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3584
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3206  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0507  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3057
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0296
 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):  1.4E-007 Pa (1.05E-009 mm Hg)
  Log Koa (Koawin est  ): 17.948
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  21.4 
       Octanol/air (Koa) model:  2.18E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 150.5862 E-12 cm3/molecule-sec
      Half-Life =     0.071 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.852 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    :  1.796E+005
      Log Koc:  5.254 

 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 = 1.761 (BCF = 57.63)
       log Kow used: 3.20 (estimated)

 Volatilization from Water:
    Henry LC:  4.37E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.757E+013  hours   (1.149E+012 days)
    Half-Life from Model Lake : 3.008E+014  hours   (1.253E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               7.80  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.66  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       1.14e-007       1.7          1000       
   Water     5.77            4.32e+003    1000       
   Soil      94              8.64e+003    1000       
   Sediment  0.275           3.89e+004    0          
     Persistence Time: 7.02e+003 hr

    Click to predict properties on the Chemicalize site


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