ChemSpider 2D Image | 3-{3-[5-Cyclopropyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]propyl}-2-{[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]sulfanyl}-4(3H)-quinazolinone | C22H21F3N6O2S

3-{3-[5-Cyclopropyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]propyl}-2-{[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]sulfanyl}-4(3H)-quinazolinone

  • Molecular FormulaC22H21F3N6O2S
  • Average mass490.501 Da
  • Monoisotopic mass490.139893 Da
  • ChemSpider ID12544457

More details:

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

3-{3-[5-Cyclopropyl-3-(trifluormethyl)-1H-pyrazol-1-yl]propyl}-2-{[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]sulfanyl}-4(3H)-chinazolinon [German] [ACD/IUPAC Name]
3-{3-[5-Cyclopropyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]propyl}-2-{[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]sulfanyl}-4(3H)-quinazolinone [ACD/IUPAC Name]
3-{3-[5-Cyclopropyl-3-(trifluorométhyl)-1H-pyrazol-1-yl]propyl}-2-{[(4-méthyl-1,2,5-oxadiazol-3-yl)méthyl]sulfanyl}-4(3H)-quinazolinone [French] [ACD/IUPAC Name]
4(3H)-Quinazolinone, 3-[3-[5-cyclopropyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]propyl]-2-[[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]thio]- [ACD/Index Name]
3-[3-(5-Cyclopropyl-3-trifluoromethyl-pyrazol-1-yl)-propyl]-2-(4-methyl-furazan-3-ylmethylsulfanyl)-3H-quinazolin-4-one
3-{3-[5-cyclopropyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]propyl}-2-{[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]sulfanyl}quinazolin-4(3H)-one
3-{3-[5-cyclopropyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]propyl}-2-{[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]thio}-4(3H)-quinazolinone
3-{3-[5-cyclopropyl-3-(trifluoromethyl)pyrazolyl]propyl}-2-[(4-methyl(1,2,5-oxadiazol-3-yl))methylthio]-3-hydroquinazolin-4-one

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

Density: 1.6±0.1 g/cm3
Boiling Point: 627.8±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 92.9±3.0 kJ/mol
Flash Point: 333.5±34.3 °C
Index of Refraction: 1.695
Molar Refractivity: 121.3±0.5 cm3
#H bond acceptors: 8
#H bond donors: 0
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 3.77
ACD/LogD (pH 5.5): 3.65
ACD/BCF (pH 5.5): 350.63
ACD/KOC (pH 5.5): 2307.85
ACD/LogD (pH 7.4): 3.65
ACD/BCF (pH 7.4): 350.63
ACD/KOC (pH 7.4): 2307.86
Polar Surface Area: 115 Å2
Polarizability: 48.1±0.5 10-24cm3
Surface Tension: 54.9±7.0 dyne/cm
Molar Volume: 315.7±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) =  5.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  593.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  256.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.18E-013  (Modified Grain method)
    Subcooled liquid VP: 1.07E-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):  0.02094
       log Kow used: 5.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.52704 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.76E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.801E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.38  (KowWin est)
  Log Kaw used:  -13.813  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.193
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3131
   Biowin2 (Non-Linear Model)     :   0.0031
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3983  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9340  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3635
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8315
 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):  1.43E-008 Pa (1.07E-010 mm Hg)
  Log Koa (Koawin est  ): 19.193
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  210 
       Octanol/air (Koa) model:  3.83E+006 
   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 =  34.5521 E-12 cm3/molecule-sec
      Half-Life =     0.310 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.715 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  8.251E+005
      Log Koc:  5.917 

 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 = 3.443 (BCF = 2772)
       log Kow used: 5.38 (estimated)

 Volatilization from Water:
    Henry LC:  3.76E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.449E+012  hours   (1.437E+011 days)
    Half-Life from Model Lake : 3.762E+013  hours   (1.568E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              86.57  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    85.83  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       7e-006          7.43         1000       
   Water     2.2             4.32e+003    1000       
   Soil      73.9            8.64e+003    1000       
   Sediment  23.9            3.89e+004    0          
     Persistence Time: 1.07e+004 hr

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