ChemSpider 2D Image | 3-Phenyl-2-(trifluoromethyl)-4(3H)-quinazolinone | C15H9F3N2O

3-Phenyl-2-(trifluoromethyl)-4(3H)-quinazolinone

  • Molecular FormulaC15H9F3N2O
  • Average mass290.240 Da
  • Monoisotopic mass290.066711 Da
  • ChemSpider ID580914

More details:






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

3-Phenyl-2-(trifluormethyl)-4(3H)-chinazolinon [German] [ACD/IUPAC Name]
3-Phenyl-2-(trifluoromethyl)-4(3H)-quinazolinone [ACD/IUPAC Name]
3-Phényl-2-(trifluorométhyl)-4(3H)-quinazolinone [French] [ACD/IUPAC Name]
4(3H)-Quinazolinone, 3-phenyl-2-(trifluoromethyl)- [ACD/Index Name]
36244-08-3 [RN]
3-phenyl-2-(trifluoromethyl)-3-hydroquinazolin-4-one
3-phenyl-2-(trifluoromethyl)quinazolin-4(3H)-one
3-PHENYL-2-(TRIFLUOROMETHYL)QUINAZOLIN-4-ONE
3-Phenyl-2-trifluoromethyl-3H-quinazolin-4-one

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

A1874/0078861 [DBID]
TimTec1_001353 [DBID]
ZINC00004739 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 351.9±52.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 59.7±3.0 kJ/mol
Flash Point: 166.6±30.7 °C
Index of Refraction: 1.583
Molar Refractivity: 72.0±0.5 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.56
ACD/LogD (pH 5.5): 2.87
ACD/BCF (pH 5.5): 88.66
ACD/KOC (pH 5.5): 862.54
ACD/LogD (pH 7.4): 2.87
ACD/BCF (pH 7.4): 88.66
ACD/KOC (pH 7.4): 862.54
Polar Surface Area: 33 Å2
Polarizability: 28.6±0.5 10-24cm3
Surface Tension: 40.7±7.0 dyne/cm
Molar Volume: 215.4±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) =  4.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  394.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  157.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.96E-007  (Modified Grain method)
    Subcooled liquid VP: 1.11E-005 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):  3.637
       log Kow used: 4.20 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.3766 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.97E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.208E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.20  (KowWin est)
  Log Kaw used:  -6.094  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.294
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4272
   Biowin2 (Non-Linear Model)     :   0.0918
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0126  (months      )
   Biowin4 (Primary Survey Model) :   3.3649  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1014
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3725
 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):  0.00148 Pa (1.11E-005 mm Hg)
  Log Koa (Koawin est  ): 10.294
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00203 
       Octanol/air (Koa) model:  0.00483 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0682 
       Mackay model           :  0.14 
       Octanol/air (Koa) model:  0.279 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  13.5354 E-12 cm3/molecule-sec
      Half-Life =     0.790 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.483 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.104 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6760
      Log Koc:  3.830 

 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 = 2.532 (BCF = 340.7)
       log Kow used: 4.20 (estimated)

 Volatilization from Water:
    Henry LC:  1.97E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.063E+004  hours   (2110 days)
    Half-Life from Model Lake : 5.525E+005  hours   (2.302E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              39.94  percent
    Total biodegradation:        0.40  percent
    Total sludge adsorption:    39.54  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       0.0765          19           1000       
   Water     9.09            1.44e+003    1000       
   Soil      86.4            2.88e+003    1000       
   Sediment  4.42            1.3e+004     0          
     Persistence Time: 2.62e+003 hr




                    

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