ChemSpider 2D Image | 2-(4-Isobutoxyphenyl)-3-(4-isopropylphenyl)-2,3-dihydro-4(1H)-quinazolinone | C27H30N2O2

2-(4-Isobutoxyphenyl)-3-(4-isopropylphenyl)-2,3-dihydro-4(1H)-quinazolinone

  • Molecular FormulaC27H30N2O2
  • Average mass414.539 Da
  • Monoisotopic mass414.230713 Da
  • ChemSpider ID2701804

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

2-(4-Isobutoxyphenyl)-3-(4-isopropylphenyl)-2,3-dihydro-4(1H)-chinazolinon [German] [ACD/IUPAC Name]
2-(4-Isobutoxyphenyl)-3-(4-isopropylphenyl)-2,3-dihydro-4(1H)-quinazolinone [ACD/IUPAC Name]
2-(4-Isobutoxyphényl)-3-(4-isopropylphényl)-2,3-dihydro-4(1H)-quinazolinone [French] [ACD/IUPAC Name]
2-(4-Isobutoxyphenyl)-3-(4-isopropylphenyl)-2,3-dihydroquinazolin-4(1H)-one
4(1H)-Quinazolinone, 2,3-dihydro-3-[4-(1-methylethyl)phenyl]-2-[4-(2-methylpropoxy)phenyl]- [ACD/Index Name]
2-(4-Isobutoxy-phenyl)-3-(4-isopropyl-phenyl)-2,3-dihydro-1H-quinazolin-4-one
2-[4-(2-methylpropoxy)phenyl]-3-(4-propan-2-ylphenyl)-1,2-dihydroquinazolin-4-one
2-[4-(2-methylpropoxy)phenyl]-3-[4-(propan-2-yl)phenyl]-2,3-dihydroquinazolin-4(1H)-one
3-[4-(methylethyl)phenyl]-2-[4-(2-methylpropoxy)phenyl]-1,2,3-trihydroquinazolin-4-one
312504-50-0 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A1913/0080418 [DBID]
AG-205/12229328 [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: 592.7±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 88.4±3.0 kJ/mol
    Flash Point: 312.2±30.1 °C
    Index of Refraction: 1.583
    Molar Refractivity: 124.5±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 6.19
    ACD/LogD (pH 5.5): 5.86
    ACD/BCF (pH 5.5): 16761.26
    ACD/KOC (pH 5.5): 36757.24
    ACD/LogD (pH 7.4): 5.86
    ACD/BCF (pH 7.4): 16761.64
    ACD/KOC (pH 7.4): 36758.09
    Polar Surface Area: 42 Å2
    Polarizability: 49.3±0.5 10-24cm3
    Surface Tension: 42.6±3.0 dyne/cm
    Molar Volume: 372.2±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) =  6.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  562.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  241.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.2E-012  (Modified Grain method)
    Subcooled liquid VP: 7.07E-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):  0.01463
       log Kow used: 6.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0010808 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]:  1.193E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.12  (KowWin est)
  Log Kaw used:  -8.742  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.862
      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)    :  -0.2775
   Biowin6 (MITI Non-Linear Model):   0.0023
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4832
 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):  9.43E-008 Pa (7.07E-010 mm Hg)
  Log Koa (Koawin est  ): 14.862
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  31.8 
       Octanol/air (Koa) model:  179 
   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 = 170.0848 E-12 cm3/molecule-sec
      Half-Life =     0.063 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.755 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.97E+005
      Log Koc:  5.696 

 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 = 4.016 (BCF = 1.038e+004)
       log Kow used: 6.12 (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:              92.60  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.83  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       0.0155          1.51         1000       
   Water     2.6             1.44e+003    1000       
   Soil      37.3            2.88e+003    1000       
   Sediment  60.1            1.3e+004     0          
     Persistence Time: 4.08e+003 hr

    Click to predict properties on the Chemicalize site


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