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ChemSpider 2D Image | 2-(4-Methoxyphenyl)-3-(4-phenoxyphenyl)-2,3-dihydro-4(1H)-quinazolinone | C27H22N2O3

2-(4-Methoxyphenyl)-3-(4-phenoxyphenyl)-2,3-dihydro-4(1H)-quinazolinone

  • Molecular FormulaC27H22N2O3
  • Average mass422.475 Da
  • Monoisotopic mass422.163055 Da
  • ChemSpider ID3566407

More details:

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

2-(4-Methoxyphenyl)-3-(4-phenoxyphenyl)-2,3-dihydro-4(1H)-chinazolinon [German] [ACD/IUPAC Name]
2-(4-Methoxyphenyl)-3-(4-phenoxyphenyl)-2,3-dihydro-4(1H)-quinazolinone [ACD/IUPAC Name]
2-(4-Méthoxyphényl)-3-(4-phénoxyphényl)-2,3-dihydro-4(1H)-quinazolinone [French] [ACD/IUPAC Name]
4(1H)-Quinazolinone, 2,3-dihydro-2-(4-methoxyphenyl)-3-(4-phenoxyphenyl)- [ACD/Index Name]
2-(4-methoxyphenyl)-3-(4-phenoxyphenyl)-1,2,3-trihydroquinazolin-4-one
2-(4-Methoxy-phenyl)-3-(4-phenoxy-phenyl)-2,3-dihydro-1H-quinazolin-4-one
2-(4-methoxyphenyl)-3-(4-phenoxyphenyl)-2,3-dihydroquinazolin-4(1H)-one

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

A2570/0109537 [DBID]
AG-205/40775656 [DBID]
ChemDiv1_018019 [DBID]
EU-0086125 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 634.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 93.7±3.0 kJ/mol
Flash Point: 337.2±31.5 °C
Index of Refraction: 1.636
Molar Refractivity: 122.9±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 5.44
ACD/LogD (pH 5.5): 5.23
ACD/BCF (pH 5.5): 5584.92
ACD/KOC (pH 5.5): 16738.09
ACD/LogD (pH 7.4): 5.23
ACD/BCF (pH 7.4): 5584.99
ACD/KOC (pH 7.4): 16738.29
Polar Surface Area: 51 Å2
Polarizability: 48.7±0.5 10-24cm3
Surface Tension: 49.4±3.0 dyne/cm
Molar Volume: 342.8±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) =  5.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  602.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  260.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.66E-013  (Modified Grain method)
    Subcooled liquid VP: 6.25E-011 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):  0.06286
       log Kow used: 5.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0049962 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.13E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.468E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.33  (KowWin est)
  Log Kaw used:  -11.060  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.390
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9147
   Biowin2 (Non-Linear Model)     :   0.9835
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9821  (months      )
   Biowin4 (Primary Survey Model) :   3.4944  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0550
   Biowin6 (MITI Non-Linear Model):   0.0064
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1042
 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):  8.33E-009 Pa (6.25E-011 mm Hg)
  Log Koa (Koawin est  ): 16.390
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  360 
       Octanol/air (Koa) model:  6.03E+003 
   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 = 156.9027 E-12 cm3/molecule-sec
      Half-Life =     0.068 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.818 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  2.97E+005
      Log Koc:  5.473 

 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 = 3.400 (BCF = 2514)
       log Kow used: 5.33 (estimated)

 Volatilization from Water:
    Henry LC:  2.13E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  5.65E+009  hours   (2.354E+008 days)
    Half-Life from Model Lake : 6.164E+010  hours   (2.568E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              85.72  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    84.99  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       0.0109          1.64         1000       
   Water     5.45            1.44e+003    1000       
   Soil      61.1            2.88e+003    1000       
   Sediment  33.4            1.3e+004     0          
     Persistence Time: 3.34e+003 hr

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