ChemSpider 2D Image | 4-(4-Chlorophenyl)-2-(cyclohexylamino)-8-methyl-1,4-dihydro-6H-pyrimido[1,2-a][1,3,5]triazin-6-one | C19H22ClN5O

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

  • Molecular FormulaC19H22ClN5O
  • Average mass371.864 Da
  • Monoisotopic mass371.151276 Da
  • ChemSpider ID12209527

More details:

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

4-(4-Chlorophenyl)-2-(cyclohexylamino)-8-methyl-1,4-dihydro-6H-pyrimido[1,2-a][1,3,5]triazin-6-one [ACD/IUPAC Name]
4-(4-Chlorophényl)-2-(cyclohexylamino)-8-méthyl-1,4-dihydro-6H-pyrimido[1,2-a][1,3,5]triazin-6-one [French] [ACD/IUPAC Name]
4-(4-Chlorphenyl)-2-(cyclohexylamino)-8-methyl-1,4-dihydro-6H-pyrimido[1,2-a][1,3,5]triazin-6-on [German] [ACD/IUPAC Name]
6H-Pyrimido[1,2-a]-1,3,5-triazin-6-one, 4-(4-chlorophenyl)-2-(cyclohexylamino)-1,4-dihydro-8-methyl- [ACD/Index Name]
4-(4-Chloro-phenyl)-2-cyclohexylamino-8-methyl-1,4-dihydro-pyrimido[1,2-a][1,3,5]triazin-6-one

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

Density: 1.4±0.1 g/cm3
Boiling Point: 508.6±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 77.9±3.0 kJ/mol
Flash Point: 261.4±32.9 °C
Index of Refraction: 1.709
Molar Refractivity: 101.4±0.5 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.45
ACD/LogD (pH 5.5): 2.80
ACD/BCF (pH 5.5): 72.69
ACD/KOC (pH 5.5): 682.89
ACD/LogD (pH 7.4): 2.93
ACD/BCF (pH 7.4): 99.82
ACD/KOC (pH 7.4): 937.69
Polar Surface Area: 69 Å2
Polarizability: 40.2±0.5 10-24cm3
Surface Tension: 55.5±7.0 dyne/cm
Molar Volume: 259.7±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) =  2.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  604.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  261.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.51E-013  (Modified Grain method)
    Subcooled liquid VP: 5.8E-011 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):  31.39
       log Kow used: 2.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1087.9 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 :   7.82E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.354E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.53  (KowWin est)
  Log Kaw used:  -14.495  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.025
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5982
   Biowin2 (Non-Linear Model)     :   0.1685
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1166  (months      )
   Biowin4 (Primary Survey Model) :   3.3513  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1206
   Biowin6 (MITI Non-Linear Model):   0.0033
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1964
 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):  7.73E-009 Pa (5.8E-011 mm Hg)
  Log Koa (Koawin est  ): 17.025
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  388 
       Octanol/air (Koa) model:  2.6E+004 
   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 = 194.3506 E-12 cm3/molecule-sec
      Half-Life =     0.055 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.660 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 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    :  1.168E+005
      Log Koc:  5.067 

 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 = 1.250 (BCF = 17.77)
       log Kow used: 2.53 (estimated)

 Volatilization from Water:
    Henry LC:  7.82E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.444E+013  hours   (6.016E+011 days)
    Half-Life from Model Lake : 1.575E+014  hours   (6.563E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               3.18  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.08  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       1.23e-005       1.25         1000       
   Water     14.3            1.44e+003    1000       
   Soil      85.5            2.88e+003    1000       
   Sediment  0.13            1.3e+004     0          
     Persistence Time: 2.39e+003 hr

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