ChemSpider 2D Image | 4-(cyclohex-3-enyl)-2-(cyclohexylamino)-8-methyl-1H-pyrimido[1,2-a][1,3,5]triazin-6(4H)-one | C19H27N5O

4-(cyclohex-3-enyl)-2-(cyclohexylamino)-8-methyl-1H-pyrimido[1,2-a][1,3,5]triazin-6(4H)-one

  • Molecular FormulaC19H27N5O
  • Average mass341.451 Da
  • Monoisotopic mass341.221558 Da
  • ChemSpider ID12209529

More details:

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

4-(3-Cyclohexen-1-yl)-2-(cyclohexylamino)-8-methyl-1,4-dihydro-6H-pyrimido[1,2-a][1,3,5]triazin-6-on [German] [ACD/IUPAC Name]
4-(3-Cyclohexen-1-yl)-2-(cyclohexylamino)-8-methyl-1,4-dihydro-6H-pyrimido[1,2-a][1,3,5]triazin-6-one [ACD/IUPAC Name]
4-(3-Cyclohexén-1-yl)-2-(cyclohexylamino)-8-méthyl-1,4-dihydro-6H-pyrimido[1,2-a][1,3,5]triazin-6-one [French] [ACD/IUPAC Name]
4-(cyclohex-3-enyl)-2-(cyclohexylamino)-8-methyl-1H-pyrimido[1,2-a][1,3,5]triazin-6(4H)-one
6H-Pyrimido[1,2-a]-1,3,5-triazin-6-one, 4-(3-cyclohexen-1-yl)-2-(cyclohexylamino)-1,4-dihydro-8-methyl- [ACD/Index Name]
4-(cyclohex-3-en-1-yl)-2-(cyclohexylamino)-8-methyl-1,4-dihydro-6H-pyrimido[1,2-a][1,3,5]triazin-6-one
4-cyclohex-3-en-1-yl-2-(cyclohexylamino)-8-methyl-4,9-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
4-Cyclohex-3-enyl-2-cyclohexylamino-8-methyl-1,4-dihydro-pyrimido[1,2-a][1,3,5]triazin-6-one
903459-15-4 [RN]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 472.9±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 73.6±3.0 kJ/mol
    Flash Point: 239.8±31.5 °C
    Index of Refraction: 1.700
    Molar Refractivity: 96.8±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.35
    ACD/LogD (pH 5.5): 1.96
    ACD/BCF (pH 5.5): 12.69
    ACD/KOC (pH 5.5): 140.54
    ACD/LogD (pH 7.4): 2.59
    ACD/BCF (pH 7.4): 53.72
    ACD/KOC (pH 7.4): 595.21
    Polar Surface Area: 69 Å2
    Polarizability: 38.4±0.5 10-24cm3
    Surface Tension: 54.4±7.0 dyne/cm
    Molar Volume: 250.4±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) =  2.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  577.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  248.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.05E-012  (Modified Grain method)
    Subcooled liquid VP: 2.85E-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):  32.81
       log Kow used: 2.73 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4575.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.77E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.438E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.73  (KowWin est)
  Log Kaw used:  -12.946  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.676
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7951
   Biowin2 (Non-Linear Model)     :   0.7008
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3904  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5605  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0371
   Biowin6 (MITI Non-Linear Model):   0.0079
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8737
 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):  3.8E-008 Pa (2.85E-010 mm Hg)
  Log Koa (Koawin est  ): 15.676
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  78.9 
       Octanol/air (Koa) model:  1.16E+003 
   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 = 258.2502 E-12 cm3/molecule-sec
      Half-Life =     0.041 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.820 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    21.137501 E-17 cm3/molecule-sec
      Half-Life =     0.054 Days (at 7E11 mol/cm3)
      Half-Life =      1.301 Hrs
   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    :  7.211E+004
      Log Koc:  4.858 

 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 = 1.399 (BCF = 25.04)
       log Kow used: 2.73 (estimated)

 Volatilization from Water:
    Henry LC:  2.77E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.906E+011  hours   (1.627E+010 days)
    Half-Life from Model Lake : 4.261E+012  hours   (1.775E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               3.95  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.84  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       0.000115        0.564        1000       
   Water     14.2            900          1000       
   Soil      85.6            1.8e+003     1000       
   Sediment  0.182           8.1e+003     0          
     Persistence Time: 1.72e+003 hr

    Click to predict properties on the Chemicalize site


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