ChemSpider 2D Image | N-[N'-(4,6-dimethylpyrimidin-2-yl)-N-(3-methylphenyl)carbamimidoyl]benzamide | C21H21N5O

N-[N'-(4,6-dimethylpyrimidin-2-yl)-N-(3-methylphenyl)carbamimidoyl]benzamide

  • Molecular FormulaC21H21N5O
  • Average mass359.424 Da
  • Monoisotopic mass359.174622 Da
  • ChemSpider ID2005637

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

Benzamide, N-[(1E)-[(4,6-dimethyl-2-pyrimidinyl)amino][(3-methylphenyl)amino]methylene]- [ACD/Index Name]
N-[N'-(4,6-dimethylpyrimidin-2-yl)-N-(3-methylphenyl)carbamimidoyl]benzamide
N-{(1E)-[(4,6-dimethylpyrimidin-2-yl)amino][(3-methylphenyl)amino]methylene}benzamide
N-{(E)-[(4,6-Dimethyl-2-pyrimidinyl)amino][(3-methylphenyl)amino]methylen}benzamid [German] [ACD/IUPAC Name]
N-{(E)-[(4,6-Dimethyl-2-pyrimidinyl)amino][(3-methylphenyl)amino]methylene}benzamide [ACD/IUPAC Name]
N-{(E)-[(4,6-Diméthyl-2-pyrimidinyl)amino][(3-méthylphényl)amino]méthylène}benzamide [French] [ACD/IUPAC Name]
N-{(E)-[(4,6-Dimethylpyrimidin-2-yl)amino][(3-methylphenyl)amino]methylene}benzamide
(2E)-3-[(4,6-dimethylpyrimidin-2-yl)amino]-3-[(3-methylphenyl)amino]-1-phenyl-2-azaprop-2-en-1-one
351498-80-1 [RN]
benzamide, N-[(1Z)-[(4,6-dimethyl-2-pyrimidinyl)amino][(3-methylphenyl)amino]methylene]-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BIM-0029563.P001 [DBID]
CBMicro_029696 [DBID]
EU-0040485 [DBID]
ZINC03894188 [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: 548.1±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 82.8±3.0 kJ/mol
    Flash Point: 285.3±32.9 °C
    Index of Refraction: 1.625
    Molar Refractivity: 107.2±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 4.05
    ACD/LogD (pH 5.5): 3.78
    ACD/BCF (pH 5.5): 442.46
    ACD/KOC (pH 5.5): 2725.98
    ACD/LogD (pH 7.4): 3.78
    ACD/BCF (pH 7.4): 442.47
    ACD/KOC (pH 7.4): 2726.00
    Polar Surface Area: 79 Å2
    Polarizability: 42.5±0.5 10-24cm3
    Surface Tension: 44.4±7.0 dyne/cm
    Molar Volume: 303.2±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) =  3.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  522.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  223.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.59E-011  (Modified Grain method)
    Subcooled liquid VP: 7.37E-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):  7.044
       log Kow used: 3.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  74.275 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.18E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.753E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.38  (KowWin est)
  Log Kaw used:  -12.317  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.697
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4010
   Biowin2 (Non-Linear Model)     :   0.0848
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9324  (months      )
   Biowin4 (Primary Survey Model) :   2.9117  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4660
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5710
 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):  9.83E-007 Pa (7.37E-009 mm Hg)
  Log Koa (Koawin est  ): 15.697
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.05 
       Octanol/air (Koa) model:  1.22E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.991 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 147.8414 E-12 cm3/molecule-sec
      Half-Life =     0.072 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.868 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.993 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.472E+005
      Log Koc:  5.541 

 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 = 1.903 (BCF = 80.01)
       log Kow used: 3.38 (estimated)

 Volatilization from Water:
    Henry LC:  1.18E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.407E+010  hours   (3.919E+009 days)
    Half-Life from Model Lake : 1.026E+012  hours   (4.276E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              10.58  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:    10.41  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       1.02e-005       1.74         1000       
   Water     9.44            1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  0.601           1.3e+004     0          
     Persistence Time: 2.8e+003 hr

    Click to predict properties on the Chemicalize site


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