ChemSpider 2D Image | 3-(4-Butylphenyl)-2-(2-methyl-2-propanyl)-4(3H)-quinazolinone | C22H26N2O

3-(4-Butylphenyl)-2-(2-methyl-2-propanyl)-4(3H)-quinazolinone

  • Molecular FormulaC22H26N2O
  • Average mass334.455 Da
  • Monoisotopic mass334.204498 Da
  • ChemSpider ID2872526

More details:

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

3-(4-Butylphenyl)-2-(2-methyl-2-propanyl)-4(3H)-chinazolinon [German] [ACD/IUPAC Name]
3-(4-Butylphenyl)-2-(2-methyl-2-propanyl)-4(3H)-quinazolinone [ACD/IUPAC Name]
3-(4-Butylphényl)-2-(2-méthyl-2-propanyl)-4(3H)-quinazolinone [French] [ACD/IUPAC Name]
4(3H)-Quinazolinone, 3-(4-butylphenyl)-2-(1,1-dimethylethyl)- [ACD/Index Name]
2-(tert-butyl)-3-(4-butylphenyl)-3-hydroquinazolin-4-one
2-(tert-butyl)-3-(4-butylphenyl)-4(3H)-quinazolinone
298215-44-8 [RN]
2-tert-butyl-3-(4-butylphenyl)-3,4-dihydroquinazolin-4-one
2-tert-butyl-3-(4-butylphenyl)-4(3H)-quinazolinone
2-TERT-BUTYL-3-(4-BUTYLPHENYL)QUINAZOLIN-4-ONE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AA-768/32246002 [DBID]
ZINC02534616 [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: 478.6±38.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 74.3±3.0 kJ/mol
    Flash Point: 243.2±26.8 °C
    Index of Refraction: 1.572
    Molar Refractivity: 103.9±0.5 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 5.32
    ACD/LogD (pH 5.5): 4.93
    ACD/BCF (pH 5.5): 3257.85
    ACD/KOC (pH 5.5): 11351.75
    ACD/LogD (pH 7.4): 4.93
    ACD/BCF (pH 7.4): 3286.34
    ACD/KOC (pH 7.4): 11451.00
    Polar Surface Area: 33 Å2
    Polarizability: 41.2±0.5 10-24cm3
    Surface Tension: 37.9±7.0 dyne/cm
    Molar Volume: 315.8±7.0 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) =  7.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  472.59  (Adapted Stein & Brown method)
    Melting Pt (deg C):  199.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.93E-009  (Modified Grain method)
    Subcooled liquid VP: 1.34E-007 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):  0.005842
       log Kow used: 7.16 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.01118 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.51E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.454E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.16  (KowWin est)
  Log Kaw used:  -6.209  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.369
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7776
   Biowin2 (Non-Linear Model)     :   0.8386
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4172  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6177  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0219
   Biowin6 (MITI Non-Linear Model):   0.0168
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5353
 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):  1.79E-005 Pa (1.34E-007 mm Hg)
  Log Koa (Koawin est  ): 13.369
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.168 
       Octanol/air (Koa) model:  5.74 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.858 
       Mackay model           :  0.931 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  20.6260 E-12 cm3/molecule-sec
      Half-Life =     0.519 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.223 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.895 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.196E+004
      Log Koc:  4.857 

 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 = 4.584 (BCF = 3.837e+004)
       log Kow used: 7.16 (estimated)

 Volatilization from Water:
    Henry LC:  1.51E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.091E+004  hours   (2955 days)
    Half-Life from Model Lake : 7.738E+005  hours   (3.224E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              93.90  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.13  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       0.0885          12.4         1000       
   Water     1.91            900          1000       
   Soil      34.3            1.8e+003     1000       
   Sediment  63.7            8.1e+003     0          
     Persistence Time: 3.43e+003 hr

    Click to predict properties on the Chemicalize site


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