ChemSpider 2D Image | N-{(Z)-(Cyclohexylamino)[(4,6-dimethyl-2-pyrimidinyl)amino]methylene}-3-oxobutanamide | C17H25N5O2

N-{(Z)-(Cyclohexylamino)[(4,6-dimethyl-2-pyrimidinyl)amino]methylene}-3-oxobutanamide

  • Molecular FormulaC17H25N5O2
  • Average mass331.413 Da
  • Monoisotopic mass331.200836 Da
  • ChemSpider ID2225288

More details:

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

Butanamide, N-[(1Z)-(cyclohexylamino)[(4,6-dimethyl-2-pyrimidinyl)amino]methylene]-3-oxo- [ACD/Index Name]
N-{(Z)-(Cyclohexylamino)[(4,6-dimethyl-2-pyrimidinyl)amino]methylen}-3-oxobutanamid [German] [ACD/IUPAC Name]
N-{(Z)-(Cyclohexylamino)[(4,6-dimethyl-2-pyrimidinyl)amino]methylene}-3-oxobutanamide [ACD/IUPAC Name]
N-{(Z)-(Cyclohexylamino)[(4,6-diméthyl-2-pyrimidinyl)amino]méthylène}-3-oxobutanamide [French] [ACD/IUPAC Name]
N-{(Z)-(Cyclohexylamino)[(4,6-dimethylpyrimidin-2-yl)amino]methylene}-3-oxobutanamide
(5Z)-6-[(4,6-dimethylpyrimidin-2-yl)amino]-6-(cyclohexylamino)-5-azahex-5-ene-2,4-dione
669750-32-7 [RN]
N-[N'-cyclohexyl-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]-3-oxobutanamide
N-{(Z)-(cyclohexylamino)[(4,6-dimethylpyrimidin-2-yl)amino]methylidene}-3-oxobutanamide
N-Cyclohexyl-N'-(4,6-dimethyl-pyrimidin-2-yl)-N''-(3-oxo-butyryl)-guanidine

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

MLS000097381 [DBID]
SMR000076022 [DBID]
ZINC04702771 [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: 507.9±52.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 77.8±3.0 kJ/mol
    Flash Point: 261.0±30.7 °C
    Index of Refraction: 1.614
    Molar Refractivity: 92.2±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 2
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 1.91
    ACD/LogD (pH 5.5): 1.56
    ACD/BCF (pH 5.5): 9.10
    ACD/KOC (pH 5.5): 169.06
    ACD/LogD (pH 7.4): 1.56
    ACD/BCF (pH 7.4): 9.10
    ACD/KOC (pH 7.4): 169.05
    Polar Surface Area: 96 Å2
    Polarizability: 36.6±0.5 10-24cm3
    Surface Tension: 45.8±7.0 dyne/cm
    Molar Volume: 264.7±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) =  2.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  507.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  216.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.62E-010  (Modified Grain method)
    Subcooled liquid VP: 1.76E-008 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):  80.17
       log Kow used: 2.34 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.6939e+005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.63E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.812E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.34  (KowWin est)
  Log Kaw used:  -13.969  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.309
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6823
   Biowin2 (Non-Linear Model)     :   0.4472
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1054  (months      )
   Biowin4 (Primary Survey Model) :   3.3073  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0649
   Biowin6 (MITI Non-Linear Model):   0.0132
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8547
 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):  2.35E-006 Pa (1.76E-008 mm Hg)
  Log Koa (Koawin est  ): 16.309
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.28 
       Octanol/air (Koa) model:  5E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.979 
       Mackay model           :  0.99 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  50.6928 E-12 cm3/molecule-sec
      Half-Life =     0.211 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.532 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.985 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  442.2
      Log Koc:  2.646 

 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 = 1.103 (BCF = 12.68)
       log Kow used: 2.34 (estimated)

 Volatilization from Water:
    Henry LC:  2.63E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.053E+012  hours   (1.689E+011 days)
    Half-Life from Model Lake : 4.421E+013  hours   (1.842E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               2.71  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.62  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       1.17e-007       5.06         1000       
   Water     16.8            1.44e+003    1000       
   Soil      83.1            2.88e+003    1000       
   Sediment  0.109           1.3e+004     0          
     Persistence Time: 2.23e+003 hr

    Click to predict properties on the Chemicalize site


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