ChemSpider 2D Image | 3-(4-Hydroxyphenyl)-2-[4-(trifluoromethyl)phenyl]-2,3-dihydro-4(1H)-quinazolinone | C21H15F3N2O2

3-(4-Hydroxyphenyl)-2-[4-(trifluoromethyl)phenyl]-2,3-dihydro-4(1H)-quinazolinone

  • Molecular FormulaC21H15F3N2O2
  • Average mass384.351 Da
  • Monoisotopic mass384.108551 Da
  • ChemSpider ID17485019

More details:

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

3-(4-Hydroxyphenyl)-2-[4-(trifluormethyl)phenyl]-2,3-dihydro-4(1H)-chinazolinon [German] [ACD/IUPAC Name]
3-(4-Hydroxyphenyl)-2-[4-(trifluoromethyl)phenyl]-2,3-dihydro-4(1H)-quinazolinone [ACD/IUPAC Name]
3-(4-Hydroxyphényl)-2-[4-(trifluorométhyl)phényl]-2,3-dihydro-4(1H)-quinazolinone [French] [ACD/IUPAC Name]
4(1H)-Quinazolinone, 2,3-dihydro-3-(4-hydroxyphenyl)-2-[4-(trifluoromethyl)phenyl]- [ACD/Index Name]
3-(4-hydroxyphenyl)-2-[4-(trifluoromethyl)phenyl]-1,2-dihydroquinazolin-4-one
3-(4-hydroxyphenyl)-2-[4-(trifluoromethyl)phenyl]-2,3-dihydroquinazolin-4(1H)-one
929850-14-6 [RN]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 583.5±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 90.4±3.0 kJ/mol
    Flash Point: 306.7±30.1 °C
    Index of Refraction: 1.606
    Molar Refractivity: 96.6±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.36
    ACD/LogD (pH 5.5): 4.03
    ACD/BCF (pH 5.5): 677.72
    ACD/KOC (pH 5.5): 3698.77
    ACD/LogD (pH 7.4): 4.03
    ACD/BCF (pH 7.4): 674.37
    ACD/KOC (pH 7.4): 3680.49
    Polar Surface Area: 53 Å2
    Polarizability: 38.3±0.5 10-24cm3
    Surface Tension: 47.4±3.0 dyne/cm
    Molar Volume: 280.2±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) =  3.67

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  521.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  222.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.19E-012  (Modified Grain method)
    Subcooled liquid VP: 9.32E-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):  2.804
       log Kow used: 3.67 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.65198 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.49E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.297E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.67  (KowWin est)
  Log Kaw used:  -11.215  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.885
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1364
   Biowin2 (Non-Linear Model)     :   0.0016
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7040  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1555  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2572
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0410
 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):  1.24E-007 Pa (9.32E-010 mm Hg)
  Log Koa (Koawin est  ): 14.885
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  24.1 
       Octanol/air (Koa) model:  188 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 131.3627 E-12 cm3/molecule-sec
      Half-Life =     0.081 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.977 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.107E+005
      Log Koc:  5.492 

 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 = 2.127 (BCF = 133.8)
       log Kow used: 3.67 (estimated)

 Volatilization from Water:
    Henry LC:  1.49E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.704E+009  hours   (3.21E+008 days)
    Half-Life from Model Lake : 8.404E+010  hours   (3.502E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              17.51  percent
    Total biodegradation:        0.22  percent
    Total sludge adsorption:    17.29  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       0.000357        1.95         1000       
   Water     4.52            4.32e+003    1000       
   Soil      94.7            8.64e+003    1000       
   Sediment  0.79            3.89e+004    0          
     Persistence Time: 7.69e+003 hr

    Click to predict properties on the Chemicalize site


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