ChemSpider 2D Image | 3-(4-Fluorophenyl)-2-(4-isobutoxyphenyl)-2,3-dihydro-4(1H)-quinazolinone | C24H23FN2O2

3-(4-Fluorophenyl)-2-(4-isobutoxyphenyl)-2,3-dihydro-4(1H)-quinazolinone

  • Molecular FormulaC24H23FN2O2
  • Average mass390.450 Da
  • Monoisotopic mass390.174347 Da
  • ChemSpider ID2375679

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

3-(4-Fluoro-phenyl)-2-(4-isobutoxy-phenyl)-2,3-dihydro-1H-quinazolin-4-one
3-(4-Fluorophenyl)-2-(4-isobutoxyphenyl)-2,3-dihydro-4(1H)-quinazolinone [ACD/IUPAC Name]
3-(4-Fluorophényl)-2-(4-isobutoxyphényl)-2,3-dihydro-4(1H)-quinazolinone [French] [ACD/IUPAC Name]
3-(4-Fluorophenyl)-2-(4-isobutoxyphenyl)-2,3-dihydroquinazolin-4(1H)-one
3-(4-Fluorphenyl)-2-(4-isobutoxyphenyl)-2,3-dihydro-4(1H)-chinazolinon [German] [ACD/IUPAC Name]
4(1H)-Quinazolinone, 3-(4-fluorophenyl)-2,3-dihydro-2-[4-(2-methylpropoxy)phenyl]- [ACD/Index Name]
3-(4-fluorophenyl)-2-[4-(2-methylpropoxy)phenyl]-1,2,3-trihydroquinazolin-4-one
3-(4-fluorophenyl)-2-[4-(2-methylpropoxy)phenyl]-1,2-dihydroquinazolin-4-one
3-(4-fluorophenyl)-2-[4-(2-methylpropoxy)phenyl]-2,3-dihydroquinazolin-4(1H)-one
312319-49-6 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A1864/0078380 [DBID]
AG-205/12125154 [DBID]
BAS 00898616 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 574.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 86.0±3.0 kJ/mol
Flash Point: 301.1±30.1 °C
Index of Refraction: 1.591
Molar Refractivity: 110.3±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.91
ACD/LogD (pH 5.5): 4.80
ACD/BCF (pH 5.5): 2621.87
ACD/KOC (pH 5.5): 9741.74
ACD/LogD (pH 7.4): 4.80
ACD/BCF (pH 7.4): 2621.91
ACD/KOC (pH 7.4): 9741.86
Polar Surface Area: 42 Å2
Polarizability: 43.7±0.5 10-24cm3
Surface Tension: 44.3±3.0 dyne/cm
Molar Volume: 326.3±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) =  4.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  531.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  227.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.89E-011  (Modified Grain method)
    Subcooled liquid VP: 4.29E-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):  0.2437
       log Kow used: 4.87 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.020973 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.66E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.093E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.87  (KowWin est)
  Log Kaw used:  -8.964  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.834
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1400
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6821  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.4720  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1795
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2427
 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):  5.72E-007 Pa (4.29E-009 mm Hg)
  Log Koa (Koawin est  ): 13.834
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.24 
       Octanol/air (Koa) model:  16.7 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.995 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 157.0596 E-12 cm3/molecule-sec
      Half-Life =     0.068 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.817 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.63E+005
      Log Koc:  5.212 

 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 = 3.049 (BCF = 1120)
       log Kow used: 4.87 (estimated)

 Volatilization from Water:
    Henry LC:  2.66E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.349E+007  hours   (1.812E+006 days)
    Half-Life from Model Lake : 4.745E+008  hours   (1.977E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              73.16  percent
    Total biodegradation:        0.65  percent
    Total sludge adsorption:    72.52  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       0.0063          1.63         1000       
   Water     3.87            4.32e+003    1000       
   Soil      82.1            8.64e+003    1000       
   Sediment  14              3.89e+004    0          
     Persistence Time: 6.97e+003 hr




                    

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