ChemSpider 2D Image | 3-(4-Methylphenyl)-1-oxo-3-(trifluoromethyl)-2,3,7,8,9,10-hexahydro-1H,6H-pyrimido[1',6':1,5][1,2,4]triazolo[4,3-a]azepine-4-carbonitrile | C19H18F3N5O

3-(4-Methylphenyl)-1-oxo-3-(trifluoromethyl)-2,3,7,8,9,10-hexahydro-1H,6H-pyrimido[1',6':1,5][1,2,4]triazolo[4,3-a]azepine-4-carbonitrile

  • Molecular FormulaC19H18F3N5O
  • Average mass389.374 Da
  • Monoisotopic mass389.146332 Da
  • ChemSpider ID3661720

More details:

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

1H,6H-Pyrimido[1',6':1,5][1,2,4]triazolo[4,3-a]azepine-4-carbonitrile, 2,3,7,8,9,10-hexahydro-3-(4-methylphenyl)-1-oxo-3-(trifluoromethyl)- [ACD/Index Name]
3-(4-Methylphenyl)-1-oxo-3-(trifluormethyl)-2,3,7,8,9,10-hexahydro-1H,6H-pyrimido[1',6':1,5][1,2,4]triazolo[4,3-a]azepin-4-carbonitril [German] [ACD/IUPAC Name]
3-(4-Methylphenyl)-1-oxo-3-(trifluoromethyl)-2,3,7,8,9,10-hexahydro-1H,6H-pyrimido[1',6':1,5][1,2,4]triazolo[4,3-a]azepine-4-carbonitrile [ACD/IUPAC Name]
3-(4-Méthylphényl)-1-oxo-3-(trifluorométhyl)-2,3,7,8,9,10-hexahydro-1H,6H-pyrimido[1',6':1,5][1,2,4]triazolo[4,3-a]azépine-4-carbonitrile [French] [ACD/IUPAC Name]

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

Density: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.646
Molar Refractivity: 97.2±0.5 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.82
ACD/LogD (pH 5.5): 2.07
ACD/BCF (pH 5.5): 7.29
ACD/KOC (pH 5.5): 38.98
ACD/LogD (pH 7.4): 2.08
ACD/BCF (pH 7.4): 7.54
ACD/KOC (pH 7.4): 40.29
Polar Surface Area: 72 Å2
Polarizability: 38.5±0.5 10-24cm3
Surface Tension: 49.9±7.0 dyne/cm
Molar Volume: 267.9±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) =  2.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  522.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  223.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.68E-011  (Modified Grain method)
    Subcooled liquid VP: 7.47E-009 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):  6.116
       log Kow used: 2.93 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  66.924 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Hydrazines
       Allylic/Vinyl Nitriles

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.33E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.758E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.93  (KowWin est)
  Log Kaw used:  -10.265  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.195
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2195
   Biowin2 (Non-Linear Model)     :   0.0091
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4564  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7244  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0819
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8517
 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):  9.96E-007 Pa (7.47E-009 mm Hg)
  Log Koa (Koawin est  ): 13.195
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.01 
       Octanol/air (Koa) model:  3.85 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.991 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  28.9148 E-12 cm3/molecule-sec
      Half-Life =     0.370 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.439 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.008750 E-17 cm3/molecule-sec
      Half-Life =   130.971 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.993 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.663E+005
      Log Koc:  5.425 

 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 = 1.554 (BCF = 35.83)
       log Kow used: 2.93 (estimated)

 Volatilization from Water:
    Henry LC:  1.33E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.687E+008  hours   (3.619E+007 days)
    Half-Life from Model Lake : 9.476E+009  hours   (3.948E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               5.14  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.02  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       0.000504        8.85         1000       
   Water     7.35            4.32e+003    1000       
   Soil      92.5            8.64e+003    1000       
   Sediment  0.174           3.89e+004    0          
     Persistence Time: 6.25e+003 hr

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