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ChemSpider 2D Image | 2-(4-Benzyloxy-phenyl)-3-(4-ethyl-phenyl)-2,3-dihydro-1H-quinazolin-4-one | C29H26N2O2

2-(4-Benzyloxy-phenyl)-3-(4-ethyl-phenyl)-2,3-dihydro-1H-quinazolin-4-one

  • Molecular FormulaC29H26N2O2
  • Average mass434.529 Da
  • Monoisotopic mass434.199432 Da
  • ChemSpider ID2369486

More details:

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

2-(4-Benzyloxy-phenyl)-3-(4-ethyl-phenyl)-2,3-dihydro-1H-quinazolin-4-one
2-[4-(Benzyloxy)phenyl]-3-(4-ethylphenyl)-2,3-dihydro-4(1H)-chinazolinon [German] [ACD/IUPAC Name]
2-[4-(Benzyloxy)phenyl]-3-(4-ethylphenyl)-2,3-dihydro-4(1H)-quinazolinone [ACD/IUPAC Name]
2-[4-(Benzyloxy)phényl]-3-(4-éthylphényl)-2,3-dihydro-4(1H)-quinazolinone [French] [ACD/IUPAC Name]
4(1H)-Quinazolinone, 3-(4-ethylphenyl)-2,3-dihydro-2-[4-(phenylmethoxy)phenyl]- [ACD/Index Name]
2-(4-(benzyloxy)phenyl)-3-(4-ethylphenyl)-2,3-dihydroquinazolin-4(1H)-one
2-[4-(benzyloxy)phenyl]-3-(4-ethylphenyl)-2,3-dihydroquinazolin-4(1H)-one
3-(4-ethylphenyl)-2-(4-phenylmethoxyphenyl)-1,2-dihydroquinazolin-4-one
3-(4-ethylphenyl)-2-[4-(phenylmethoxy)phenyl]-1,2,3-trihydroquinazolin-4-one
311786-93-3 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A1570/0068471 [DBID]
AG-205/37047245 [DBID]
BAS 00687396 [DBID]
ChemDiv1_010994 [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: 651.0±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 95.9±3.0 kJ/mol
    Flash Point: 347.5±31.5 °C
    Index of Refraction: 1.632
    Molar Refractivity: 130.5±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 6.09
    ACD/LogD (pH 5.5): 5.91
    ACD/BCF (pH 5.5): 18281.27
    ACD/KOC (pH 5.5): 39113.63
    ACD/LogD (pH 7.4): 5.91
    ACD/BCF (pH 7.4): 18281.71
    ACD/KOC (pH 7.4): 39114.57
    Polar Surface Area: 42 Å2
    Polarizability: 51.7±0.5 10-24cm3
    Surface Tension: 49.2±3.0 dyne/cm
    Molar Volume: 365.7±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) =  6.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  613.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  265.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.29E-014  (Modified Grain method)
    Subcooled liquid VP: 3.19E-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):  0.0136
       log Kow used: 6.02 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00020833 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.15E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.065E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.02  (KowWin est)
  Log Kaw used:  -10.328  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.348
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8317
   Biowin2 (Non-Linear Model)     :   0.9044
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9388  (months      )
   Biowin4 (Primary Survey Model) :   3.3313  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3975
   Biowin6 (MITI Non-Linear Model):   0.0009
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4113
 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):  4.25E-009 Pa (3.19E-011 mm Hg)
  Log Koa (Koawin est  ): 16.348
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  705 
       Octanol/air (Koa) model:  5.47E+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 = 165.5072 E-12 cm3/molecule-sec
      Half-Life =     0.065 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.776 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    :  2.409E+006
      Log Koc:  6.382 

 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 = 3.932 (BCF = 8543)
       log Kow used: 6.02 (estimated)

 Volatilization from Water:
    Henry LC:  1.15E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.061E+009  hours   (4.422E+007 days)
    Half-Life from Model Lake : 1.158E+010  hours   (4.824E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              92.24  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.47  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       0.0159          1.55         1000       
   Water     2.86            1.44e+003    1000       
   Soil      39.1            2.88e+003    1000       
   Sediment  58.1            1.3e+004     0          
     Persistence Time: 3.98e+003 hr

    Click to predict properties on the Chemicalize site


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