ChemSpider 2D Image | 2-(2,3-Dihydro-1H-indol-1-yl)-4-(4-fluorophenyl)-8-methyl-4,9-dihydro-6H-pyrimido[1,2-a][1,3,5]triazin-6-one | C21H18FN5O

2-(2,3-Dihydro-1H-indol-1-yl)-4-(4-fluorophenyl)-8-methyl-4,9-dihydro-6H-pyrimido[1,2-a][1,3,5]triazin-6-one

  • Molecular FormulaC21H18FN5O
  • Average mass375.399 Da
  • Monoisotopic mass375.149536 Da
  • ChemSpider ID4984862

More details:

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

2-(2,3-Dihydro-1H-indol-1-yl)-4-(4-fluorophenyl)-8-methyl-4,9-dihydro-6H-pyrimido[1,2-a][1,3,5]triazin-6-one [ACD/IUPAC Name]
2-(2,3-Dihydro-1H-indol-1-yl)-4-(4-fluorophényl)-8-méthyl-4,9-dihydro-6H-pyrimido[1,2-a][1,3,5]triazin-6-one [French] [ACD/IUPAC Name]
2-(2,3-Dihydro-1H-indol-1-yl)-4-(4-fluorphenyl)-8-methyl-4,9-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, 2-(2,3-dihydro-1H-indol-1-yl)-4-(4-fluorophenyl)-1,4-dihydro-8-methyl-
6H-Pyrimido[1,2-a]-1,3,5-triazin-6-one, 2-(2,3-dihydro-1H-indol-1-yl)-4-(4-fluorophenyl)-4,9-dihydro-8-methyl- [ACD/Index Name]
2-(2,3-dihydro-1H-indol-1-yl)-4-(4-fluorophenyl)-8-methyl-1,4-dihydro-6H-pyrimido[1,2-a][1,3,5]triazin-6-one
2-(2,3-Dihydro-indol-1-yl)-4-(4-fluoro-phenyl)-8-methyl-1,4-dihydro-pyrimido[1,2-a][1,3,5]triazin-6-one
2-(2,3-dihydroindol-1-yl)-4-(4-fluorophenyl)-8-methyl-4,9-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
4-(4-fluorophenyl)-2-indolinyl-8-methyl-5-hydro-1H,4H-pyrimidino[2,1-b]1,3,5-triazin-6-one
775291-87-7 [RN]

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

BAS 11416659 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 518.4±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 79.1±3.0 kJ/mol
    Flash Point: 267.3±32.9 °C
    Index of Refraction: 1.723
    Molar Refractivity: 104.2±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 2.58
    ACD/LogD (pH 5.5): 2.56
    ACD/BCF (pH 5.5): 51.31
    ACD/KOC (pH 5.5): 572.34
    ACD/LogD (pH 7.4): 2.59
    ACD/BCF (pH 7.4): 54.74
    ACD/KOC (pH 7.4): 610.61
    Polar Surface Area: 60 Å2
    Polarizability: 41.3±0.5 10-24cm3
    Surface Tension: 55.3±7.0 dyne/cm
    Molar Volume: 263.0±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) =  1.85

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  612.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  265.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.14E-014  (Modified Grain method)
    Subcooled liquid VP: 3.49E-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):  114.3
       log Kow used: 1.85 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  80.948 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.70E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.518E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.85  (KowWin est)
  Log Kaw used:  -14.158  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.008
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0237
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8336  (months      )
   Biowin4 (Primary Survey Model) :   3.4565  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2341
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8570
 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):  4.65E-009 Pa (3.49E-011 mm Hg)
  Log Koa (Koawin est  ): 16.008
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  645 
       Octanol/air (Koa) model:  2.5E+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 = 284.4012 E-12 cm3/molecule-sec
      Half-Life =     0.038 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.078 Min
   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    :  3.311E+005
      Log Koc:  5.520 

 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 = 0.724 (BCF = 5.297)
       log Kow used: 1.85 (estimated)

 Volatilization from Water:
    Henry LC:  1.7E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.673E+012  hours   (2.78E+011 days)
    Half-Life from Model Lake :  7.28E+013  hours   (3.033E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               2.13  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.03  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       6.15e-005       0.87         1000       
   Water     26.5            1.44e+003    1000       
   Soil      73.4            2.88e+003    1000       
   Sediment  0.089           1.3e+004     0          
     Persistence Time: 1.75e+003 hr

    Click to predict properties on the Chemicalize site


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