ChemSpider 2D Image | 1,5-Dimethyl-2-phenyl-4-{[2-(trifluoromethyl)-4-quinazolinyl]amino}-1,2-dihydro-3H-pyrazol-3-one | C20H16F3N5O

1,5-Dimethyl-2-phenyl-4-{[2-(trifluoromethyl)-4-quinazolinyl]amino}-1,2-dihydro-3H-pyrazol-3-one

  • Molecular FormulaC20H16F3N5O
  • Average mass399.369 Da
  • Monoisotopic mass399.130707 Da
  • ChemSpider ID997119

More details:

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

1,5-Dimethyl-2-phenyl-4-{[2-(trifluormethyl)-4-chinazolinyl]amino}-1,2-dihydro-3H-pyrazol-3-on [German] [ACD/IUPAC Name]
1,5-Dimethyl-2-phenyl-4-{[2-(trifluoromethyl)-4-quinazolinyl]amino}-1,2-dihydro-3H-pyrazol-3-one [ACD/IUPAC Name]
1,5-Diméthyl-2-phényl-4-{[2-(trifluorométhyl)-4-quinazolinyl]amino}-1,2-dihydro-3H-pyrazol-3-one [French] [ACD/IUPAC Name]
1,5-Dimethyl-2-phenyl-4-{[2-(trifluoromethyl)quinazolin-4-yl]amino}-1,2-dihydro-3H-pyrazol-3-one
3H-Pyrazol-3-one, 1,2-dihydro-1,5-dimethyl-2-phenyl-4-[[2-(trifluoromethyl)-4-quinazolinyl]amino]- [ACD/Index Name]
1,5-dimethyl-2-phenyl-4-((2-(trifluoromethyl)quinazolin-4-yl)amino)-1H-pyrazol-3(2H)-one
1,5-dimethyl-2-phenyl-4-[[2-(trifluoromethyl)quinazolin-4-yl]amino]pyrazol-3-one
2,3-dimethyl-1-phenyl-4-{[2-(trifluoromethyl)quinazolin-4-yl]amino}-3-pyrazolin-5-one
692743-75-2 [RN]

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

ZINC00937680 [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: 425.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 68.0±3.0 kJ/mol
Flash Point: 210.9±31.5 °C
Index of Refraction: 1.656
Molar Refractivity: 102.8±0.3 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.30
ACD/LogD (pH 5.5): 2.34
ACD/BCF (pH 5.5): 35.23
ACD/KOC (pH 5.5): 442.15
ACD/LogD (pH 7.4): 2.35
ACD/BCF (pH 7.4): 36.19
ACD/KOC (pH 7.4): 454.14
Polar Surface Area: 61 Å2
Polarizability: 40.7±0.5 10-24cm3
Surface Tension: 58.1±3.0 dyne/cm
Molar Volume: 279.8±3.0 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) =  3.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  527.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  225.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.86E-011  (Modified Grain method)
    Subcooled liquid VP: 5.45E-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):  4.839
       log Kow used: 3.28 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2085.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.24E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.192E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.28  (KowWin est)
  Log Kaw used:  -13.529  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.809
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0687
   Biowin2 (Non-Linear Model)     :   0.0002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6907  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8936  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5068
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2416
 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):  7.27E-007 Pa (5.45E-009 mm Hg)
  Log Koa (Koawin est  ): 16.809
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.13 
       Octanol/air (Koa) model:  1.58E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.993 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  29.7656 E-12 cm3/molecule-sec
      Half-Life =     0.359 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.312 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): 0.995 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.045E+005
      Log Koc:  5.019 

 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 = 1.829 (BCF = 67.49)
       log Kow used: 3.28 (estimated)

 Volatilization from Water:
    Henry LC:  7.24E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.616E+012  hours   (6.734E+010 days)
    Half-Life from Model Lake : 1.763E+013  hours   (7.346E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               8.91  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.76  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       3.34e-007       6.36         1000       
   Water     5.46            4.32e+003    1000       
   Soil      94.2            8.64e+003    1000       
   Sediment  0.323           3.89e+004    0          
     Persistence Time: 7.19e+003 hr

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