ChemSpider 2D Image | 3-(4-sec-Butylphenyl)-2-(4-propoxyphenyl)-2,3-dihydro-4(1H)-quinazolinone | C27H30N2O2

3-(4-sec-Butylphenyl)-2-(4-propoxyphenyl)-2,3-dihydro-4(1H)-quinazolinone

  • Molecular FormulaC27H30N2O2
  • Average mass414.539 Da
  • Monoisotopic mass414.230713 Da
  • ChemSpider ID3219357

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

3-(4-sec-Butylphenyl)-2-(4-propoxyphenyl)-2,3-dihydro-4(1H)-chinazolinon [German] [ACD/IUPAC Name]
3-(4-sec-Butylphenyl)-2-(4-propoxyphenyl)-2,3-dihydro-4(1H)-quinazolinone [ACD/IUPAC Name]
3-(4-sec-Butylphényl)-2-(4-propoxyphényl)-2,3-dihydro-4(1H)-quinazolinone [French] [ACD/IUPAC Name]
3-(4-sec-Butylphenyl)-2-(4-propoxyphenyl)-2,3-dihydroquinazolin-4(1H)-one
4(1H)-Quinazolinone, 2,3-dihydro-3-[4-(1-methylpropyl)phenyl]-2-(4-propoxyphenyl)- [ACD/Index Name]
3-(4-butan-2-ylphenyl)-2-(4-propoxyphenyl)-1,2-dihydroquinazolin-4-one
3-(4-sec-Butyl-phenyl)-2-(4-propoxy-phenyl)-2,3-dihydro-1H-quinazolin-4-one
3-[4-(butan-2-yl)phenyl]-2-(4-propoxyphenyl)-2,3-dihydroquinazolin-4(1H)-one
3-[4-(methylpropyl)phenyl]-2-(4-propoxyphenyl)-1,2,3-trihydroquinazolin-4-one
312504-48-6 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A1913/0080416 [DBID]
AG-205/12229276 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 597.5±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 89.0±3.0 kJ/mol
    Flash Point: 315.1±30.1 °C
    Index of Refraction: 1.584
    Molar Refractivity: 124.5±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 1
    ACD/LogP: 6.38
    ACD/LogD (pH 5.5): 5.78
    ACD/BCF (pH 5.5): 14506.80
    ACD/KOC (pH 5.5): 33146.50
    ACD/LogD (pH 7.4): 5.78
    ACD/BCF (pH 7.4): 14507.15
    ACD/KOC (pH 7.4): 33147.30
    Polar Surface Area: 42 Å2
    Polarizability: 49.4±0.5 10-24cm3
    Surface Tension: 43.2±3.0 dyne/cm
    Molar Volume: 371.8±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) =  6.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  569.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  244.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.92E-012  (Modified Grain method)
    Subcooled liquid VP: 4.66E-010 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):  0.01266
       log Kow used: 6.20 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0006449 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.43E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.272E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.20  (KowWin est)
  Log Kaw used:  -8.742  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.942
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7132
   Biowin2 (Non-Linear Model)     :   0.6752
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9609  (months      )
   Biowin4 (Primary Survey Model) :   3.3553  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1284
   Biowin6 (MITI Non-Linear Model):   0.0058
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1858
 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):  6.21E-008 Pa (4.66E-010 mm Hg)
  Log Koa (Koawin est  ): 14.942
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  48.3 
       Octanol/air (Koa) model:  215 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 167.9915 E-12 cm3/molecule-sec
      Half-Life =     0.064 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.764 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    :  6.211E+005
      Log Koc:  5.793 

 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 = 4.073 (BCF = 1.182e+004)
       log Kow used: 6.20 (estimated)

 Volatilization from Water:
    Henry LC:  4.43E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.691E+007  hours   (1.121E+006 days)
    Half-Life from Model Lake : 2.936E+008  hours   (1.223E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              92.84  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.07  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       0.0157          1.53         1000       
   Water     2.42            1.44e+003    1000       
   Soil      36.1            2.88e+003    1000       
   Sediment  61.4            1.3e+004     0          
     Persistence Time: 4.15e+003 hr

    Click to predict properties on the Chemicalize site


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