ChemSpider 2D Image | 2-Benzyl-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxy-2-propanyl)phenyl]-7-hydroxy-4(3H)-quinazolinone | C24H16F6N2O3

2-Benzyl-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxy-2-propanyl)phenyl]-7-hydroxy-4(3H)-quinazolinone

  • Molecular FormulaC24H16F6N2O3
  • Average mass494.386 Da
  • Monoisotopic mass494.106506 Da
  • ChemSpider ID8656281

More details:

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

2-Benzyl-3-[4-(1,1,1,3,3,3-hexafluor-2-hydroxy-2-propanyl)phenyl]-7-hydroxy-4(3H)-chinazolinon [German] [ACD/IUPAC Name]
2-Benzyl-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxy-2-propanyl)phenyl]-7-hydroxy-4(3H)-quinazolinone [ACD/IUPAC Name]
2-Benzyl-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxy-2-propanyl)phényl]-7-hydroxy-4(3H)-quinazolinone [French] [ACD/IUPAC Name]
4(3H)-Quinazolinone, 7-hydroxy-2-(phenylmethyl)-3-[4-[2,2,2-trifluoro-1-hydroxy-1-(trifluoromethyl)ethyl]phenyl]- [ACD/Index Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 633.5±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 98.4±3.0 kJ/mol
Flash Point: 337.0±34.3 °C
Index of Refraction: 1.570
Molar Refractivity: 113.3±0.5 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.64
ACD/LogD (pH 5.5): 4.16
ACD/BCF (pH 5.5): 833.84
ACD/KOC (pH 5.5): 4170.37
ACD/LogD (pH 7.4): 3.23
ACD/BCF (pH 7.4): 97.75
ACD/KOC (pH 7.4): 488.86
Polar Surface Area: 73 Å2
Polarizability: 44.9±0.5 10-24cm3
Surface Tension: 41.9±7.0 dyne/cm
Molar Volume: 345.3±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) =  5.79

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  563.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  242.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.45E-015  (Modified Grain method)
    Subcooled liquid VP: 2.11E-012 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):  0.03327
       log Kow used: 5.79 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.055339 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.25E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.848E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.79  (KowWin est)
  Log Kaw used:  -14.422  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.212
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2039
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   0.8179  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6137  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3530
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0341
 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):  2.81E-010 Pa (2.11E-012 mm Hg)
  Log Koa (Koawin est  ): 20.212
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.07E+004 
       Octanol/air (Koa) model:  4E+007 
   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 =  40.2945 E-12 cm3/molecule-sec
      Half-Life =     0.265 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.185 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  4.824E+005
      Log Koc:  5.683 

 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 = 3.762 (BCF = 5781)
       log Kow used: 5.79 (estimated)

 Volatilization from Water:
    Henry LC:  9.25E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.407E+013  hours   (5.864E+011 days)
    Half-Life from Model Lake : 1.535E+014  hours   (6.397E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              91.01  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    90.25  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       6.98e-005       6.37         1000       
   Water     1.48            4.32e+003    1000       
   Soil      64.3            8.64e+003    1000       
   Sediment  34.2            3.89e+004    0          
     Persistence Time: 1.22e+004 hr

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