ChemSpider 2D Image | 2-[(4-Fluorophenyl)amino]-7-(4-methoxyphenyl)-7,8-dihydro-5(6H)-quinazolinone | C21H18FN3O2

2-[(4-Fluorophenyl)amino]-7-(4-methoxyphenyl)-7,8-dihydro-5(6H)-quinazolinone

  • Molecular FormulaC21H18FN3O2
  • Average mass363.385 Da
  • Monoisotopic mass363.138306 Da
  • ChemSpider ID3057526

More details:

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

2-[(4-Fluorophenyl)amino]-7-(4-methoxyphenyl)-7,8-dihydro-5(6H)-quinazolinone [ACD/IUPAC Name]
2-[(4-Fluorophényl)amino]-7-(4-méthoxyphényl)-7,8-dihydro-5(6H)-quinazolinone [French] [ACD/IUPAC Name]
2-[(4-Fluorphenyl)amino]-7-(4-methoxyphenyl)-7,8-dihydro-5(6H)-chinazolinon [German] [ACD/IUPAC Name]
5(6H)-Quinazolinone, 2-[(4-fluorophenyl)amino]-7,8-dihydro-7-(4-methoxyphenyl)- [ACD/Index Name]
(2E)-2-[(4-fluorophenyl)imino]-7-(4-methoxyphenyl)-2,6,7,8-tetrahydroquinazolin-5(1H)-one
2-(4-fluoroanilino)-7-(4-methoxyphenyl)-7,8-dihydro-6H-quinazolin-5-one
2-(4-Fluoro-phenylamino)-7-(4-methoxy-phenyl)-7,8-dihydro-6H-quinazolin-5-one
2-[(4-fluorophenyl)amino]-7-(4-methoxyphenyl)-6,7,8-trihydroquinazolin-5-one
2-[(4-fluorophenyl)amino]-7-(4-methoxyphenyl)-7,8-dihydroquinazolin-5(6H)-one
714292-22-5 [RN]
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 553.0±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 83.4±3.0 kJ/mol
    Flash Point: 288.2±32.9 °C
    Index of Refraction: 1.638
    Molar Refractivity: 99.8±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 4.35
    ACD/LogD (pH 5.5): 4.18
    ACD/BCF (pH 5.5): 886.07
    ACD/KOC (pH 5.5): 4481.16
    ACD/LogD (pH 7.4): 4.18
    ACD/BCF (pH 7.4): 886.14
    ACD/KOC (pH 7.4): 4481.47
    Polar Surface Area: 64 Å2
    Polarizability: 39.6±0.5 10-24cm3
    Surface Tension: 58.2±3.0 dyne/cm
    Molar Volume: 277.6±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) =  4.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  490.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  208.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.44E-010  (Modified Grain method)
    Subcooled liquid VP: 4.76E-008 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):  0.5857
       log Kow used: 4.62 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.9934 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.32E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.441E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.62  (KowWin est)
  Log Kaw used:  -9.268  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.888
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2211
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6239  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1464  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1677
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9172
 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):  6.35E-006 Pa (4.76E-008 mm Hg)
  Log Koa (Koawin est  ): 13.888
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.473 
       Octanol/air (Koa) model:  19 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.945 
       Mackay model           :  0.974 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  87.6846 E-12 cm3/molecule-sec
      Half-Life =     0.122 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.464 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.959 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9245
      Log Koc:  3.966 

 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 = 2.015 (BCF = 103.6)
       log Kow used: 4.62 (estimated)

 Volatilization from Water:
    Henry LC:  1.32E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.455E+007  hours   (3.523E+006 days)
    Half-Life from Model Lake : 9.224E+008  hours   (3.843E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              62.16  percent
    Total biodegradation:        0.57  percent
    Total sludge adsorption:    61.60  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       0.000534        2.93         1000       
   Water     3.48            4.32e+003    1000       
   Soil      89.4            8.64e+003    1000       
   Sediment  7.07            3.89e+004    0          
     Persistence Time: 8.61e+003 hr

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