ChemSpider 2D Image | 3-(4-Methylphenyl)-2-pentyl-4(3H)-quinazolinone | C20H22N2O

3-(4-Methylphenyl)-2-pentyl-4(3H)-quinazolinone

  • Molecular FormulaC20H22N2O
  • Average mass306.401 Da
  • Monoisotopic mass306.173218 Da
  • ChemSpider ID1292912

More details:

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

3-(4-Methylphenyl)-2-pentyl-4(3H)-chinazolinon [German] [ACD/IUPAC Name]
3-(4-Methylphenyl)-2-pentyl-4(3H)-quinazolinone [ACD/IUPAC Name]
3-(4-Méthylphényl)-2-pentyl-4(3H)-quinazolinone [French] [ACD/IUPAC Name]
3-(4-methylphenyl)-2-pentylquinazolin-4(3H)-one
4(3H)-Quinazolinone, 3-(4-methylphenyl)-2-pentyl- [ACD/Index Name]
2-Pentyl-3-p-tolyl-3H-quinazolin-4-one
3-(4-methylphenyl)-2-pentyl-3-hydroquinazolin-4-one
3-(4-methylphenyl)-2-pentylquinazolin-4-one
371116-31-3 [RN]

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

NCGC00099602-01 [DBID]
ZINC01819800 [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: 469.1±38.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 73.1±3.0 kJ/mol
    Flash Point: 237.5±26.8 °C
    Index of Refraction: 1.590
    Molar Refractivity: 94.6±0.5 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 4.63
    ACD/LogD (pH 5.5): 4.74
    ACD/BCF (pH 5.5): 2362.22
    ACD/KOC (pH 5.5): 9026.41
    ACD/LogD (pH 7.4): 4.74
    ACD/BCF (pH 7.4): 2375.53
    ACD/KOC (pH 7.4): 9077.30
    Polar Surface Area: 33 Å2
    Polarizability: 37.5±0.5 10-24cm3
    Surface Tension: 40.6±7.0 dyne/cm
    Molar Volume: 280.0±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) =  6.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  460.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  194.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.35E-009  (Modified Grain method)
    Subcooled liquid VP: 2.62E-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):  0.04749
       log Kow used: 6.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.049348 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.56E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.693E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.29  (KowWin est)
  Log Kaw used:  -6.456  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.746
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9749
   Biowin2 (Non-Linear Model)     :   0.9775
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6913  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8116  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2325
   Biowin6 (MITI Non-Linear Model):   0.0810
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1603
 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):  3.49E-005 Pa (2.62E-007 mm Hg)
  Log Koa (Koawin est  ): 12.746
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0859 
       Octanol/air (Koa) model:  1.37 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.756 
       Mackay model           :  0.873 
       Octanol/air (Koa) model:  0.991 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  22.0311 E-12 cm3/molecule-sec
      Half-Life =     0.485 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.826 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.815 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.012E+004
      Log Koc:  4.479 

 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 = 4.146 (BCF = 1.401e+004)
       log Kow used: 6.29 (estimated)

 Volatilization from Water:
    Henry LC:  8.56E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.197E+005  hours   (4989 days)
    Half-Life from Model Lake : 1.306E+006  hours   (5.443E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              93.06  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.29  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       0.0702          11.7         1000       
   Water     2.76            900          1000       
   Soil      39.8            1.8e+003     1000       
   Sediment  57.4            8.1e+003     0          
     Persistence Time: 3.21e+003 hr

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