ChemSpider 2D Image | 1-[N-Benzoyl-N'-(4,6-dimethyl-2-pyrimidinyl)carbamimidoyl]-4-piperidinecarboxamide | C20H24N6O2

1-[N-Benzoyl-N'-(4,6-dimethyl-2-pyrimidinyl)carbamimidoyl]-4-piperidinecarboxamide

  • Molecular FormulaC20H24N6O2
  • Average mass380.444 Da
  • Monoisotopic mass380.196075 Da
  • ChemSpider ID2167910

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

1-[N-Benzoyl-N'-(4,6-dimethyl-2-pyrimidinyl)carbamimidoyl]-4-piperidincarboxamid [German] [ACD/IUPAC Name]
1-[N-Benzoyl-N'-(4,6-dimethyl-2-pyrimidinyl)carbamimidoyl]-4-piperidinecarboxamide [ACD/IUPAC Name]
1-[N-Benzoyl-N'-(4,6-diméthyl-2-pyrimidinyl)carbamimidoyl]-4-pipéridinecarboxamide [French] [ACD/IUPAC Name]
1-[N'-Benzoyl-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]piperidine-4-carboxamide
4-Piperidinecarboxamide, 1-[(E)-(benzoylimino)[(4,6-dimethyl-2-pyrimidinyl)amino]methyl]-
4-Piperidinecarboxamide, 1-[(Z)-(benzoylimino)[(4,6-dimethyl-2-pyrimidinyl)amino]methyl]- [ACD/Index Name]
1-[Benzoylamino-(4,6-dimethyl-pyrimidin-2-ylimino)-methyl]-piperidine-4-carboxylic acid amide
1-[Benzoylimino-(4,6-dimethyl-pyrimidin-2-ylamino)-methyl]-piperidine-4-carboxylic acid amide
1-[N'-(4,6-dimethylpyrimidin-2-yl)-N-(phenylcarbonyl)carbamimidoyl]piperidine-4-carboxamide
1-[N-(4,6-dimethylpyrimidin-2-yl)-N'-(phenylcarbonyl)carbamimidoyl]piperidine-4-carboxamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC04675271 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 638.1±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 94.2±3.0 kJ/mol
    Flash Point: 339.7±34.3 °C
    Index of Refraction: 1.661
    Molar Refractivity: 106.5±0.5 cm3
    #H bond acceptors: 8
    #H bond donors: 3
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 0.60
    ACD/LogD (pH 5.5): 1.09
    ACD/BCF (pH 5.5): 3.95
    ACD/KOC (pH 5.5): 93.12
    ACD/LogD (pH 7.4): 1.09
    ACD/BCF (pH 7.4): 3.95
    ACD/KOC (pH 7.4): 93.13
    Polar Surface Area: 114 Å2
    Polarizability: 42.2±0.5 10-24cm3
    Surface Tension: 53.4±7.0 dyne/cm
    Molar Volume: 288.1±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) =  0.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  593.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  256.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.33E-013  (Modified Grain method)
    Subcooled liquid VP: 1.11E-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):  1394
       log Kow used: 0.54 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9.9217e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.32E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.196E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.54  (KowWin est)
  Log Kaw used:  -15.023  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.563
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7803
   Biowin2 (Non-Linear Model)     :   0.7931
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0416  (months      )
   Biowin4 (Primary Survey Model) :   3.2637  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2272
   Biowin6 (MITI Non-Linear Model):   0.0013
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5482
 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):  1.48E-008 Pa (1.11E-010 mm Hg)
  Log Koa (Koawin est  ): 15.563
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  203 
       Octanol/air (Koa) model:  897 
   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 = 136.8728 E-12 cm3/molecule-sec
      Half-Life =     0.078 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.938 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    :  5.109E+004
      Log Koc:  4.708 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.54 (estimated)

 Volatilization from Water:
    Henry LC:  2.32E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.922E+013  hours   (2.051E+012 days)
    Half-Life from Model Lake :  5.37E+014  hours   (2.237E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       3.65e-006       1.88         1000       
   Water     47.1            1.44e+003    1000       
   Soil      52.8            2.88e+003    1000       
   Sediment  0.0947          1.3e+004     0          
     Persistence Time: 1.21e+003 hr

    Click to predict properties on the Chemicalize site


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