ChemSpider 2D Image | 2-(2-Chlorophenyl)-3-(4-methoxyphenyl)-2,3-dihydro-4(1H)-quinazolinone | C21H17ClN2O2

2-(2-Chlorophenyl)-3-(4-methoxyphenyl)-2,3-dihydro-4(1H)-quinazolinone

  • Molecular FormulaC21H17ClN2O2
  • Average mass364.825 Da
  • Monoisotopic mass364.097870 Da
  • ChemSpider ID2369498

More details:

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

2-(2-Chloro-phenyl)-3-(4-methoxy-phenyl)-2,3-dihydro-1H-quinazolin-4-one
2-(2-Chlorophenyl)-3-(4-methoxyphenyl)-2,3-dihydro-4(1H)-quinazolinone [ACD/IUPAC Name]
2-(2-Chlorophényl)-3-(4-méthoxyphényl)-2,3-dihydro-4(1H)-quinazolinone [French] [ACD/IUPAC Name]
2-(2-Chlorphenyl)-3-(4-methoxyphenyl)-2,3-dihydro-4(1H)-chinazolinon [German] [ACD/IUPAC Name]
4(1H)-Quinazolinone, 2-(2-chlorophenyl)-2,3-dihydro-3-(4-methoxyphenyl)- [ACD/Index Name]
2-(2-chlorophenyl)-3-(4-methoxyphenyl)-1,2,3,4-tetrahydroquinazolin-4-one
2-(2-chlorophenyl)-3-(4-methoxyphenyl)-1,2,3-trihydroquinazolin-4-one
2-(2-chlorophenyl)-3-(4-methoxyphenyl)-1,2-dihydroquinazolin-4-one
2-(2-chlorophenyl)-3-(4-methoxyphenyl)-2,3-dihydroquinazolin-4(1H)-one
311794-87-3 [RN]

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

A1558/0067872 [DBID]
BAS 00687409 [DBID]
ZINC03664237 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 565.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 85.0±3.0 kJ/mol
Flash Point: 296.1±30.1 °C
Index of Refraction: 1.632
Molar Refractivity: 101.3±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.94
ACD/LogD (pH 5.5): 4.63
ACD/BCF (pH 5.5): 1958.39
ACD/KOC (pH 5.5): 7905.66
ACD/LogD (pH 7.4): 4.63
ACD/BCF (pH 7.4): 1958.41
ACD/KOC (pH 7.4): 7905.71
Polar Surface Area: 42 Å2
Polarizability: 40.2±0.5 10-24cm3
Surface Tension: 49.5±3.0 dyne/cm
Molar Volume: 284.2±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) =  3.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  525.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  224.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.58E-011  (Modified Grain method)
    Subcooled liquid VP: 6.27E-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):  2.291
       log Kow used: 3.91 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.11177 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.22E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.597E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.91  (KowWin est)
  Log Kaw used:  -9.530  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.440
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4997
   Biowin2 (Non-Linear Model)     :   0.2396
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9391  (months      )
   Biowin4 (Primary Survey Model) :   3.3302  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1136
   Biowin6 (MITI Non-Linear Model):   0.0040
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4255
 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):  8.36E-007 Pa (6.27E-009 mm Hg)
  Log Koa (Koawin est  ): 13.440
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.59 
       Octanol/air (Koa) model:  6.76 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.992 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 126.5882 E-12 cm3/molecule-sec
      Half-Life =     0.084 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.014 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.164E+004
      Log Koc:  4.500 

 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 = 2.313 (BCF = 205.7)
       log Kow used: 3.91 (estimated)

 Volatilization from Water:
    Henry LC:  7.22E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.549E+008  hours   (6.454E+006 days)
    Half-Life from Model Lake :  1.69E+009  hours   (7.04E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              26.13  percent
    Total biodegradation:        0.29  percent
    Total sludge adsorption:    25.84  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       0.00624         2.03         1000       
   Water     9.16            1.44e+003    1000       
   Soil      88.6            2.88e+003    1000       
   Sediment  2.2             1.3e+004     0          
     Persistence Time: 2.68e+003 hr

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