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ChemSpider 2D Image | 2-(1,3-benzodioxol-5-yl)-3-(4-tert-butylphenyl)-2,3-dihydroquinazolin-4(1H)-one | C25H24N2O3

2-(1,3-benzodioxol-5-yl)-3-(4-tert-butylphenyl)-2,3-dihydroquinazolin-4(1H)-one

  • Molecular FormulaC25H24N2O3
  • Average mass400.470 Da
  • Monoisotopic mass400.178680 Da
  • ChemSpider ID2200319

More details:

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

2-(1,3-benzodioxol-5-yl)-3-(4-tert-butylphenyl)-2,3-dihydroquinazolin-4(1H)-one
2-(1,3-Benzodioxol-5-yl)-3-[4-(2-methyl-2-propanyl)phenyl]-2,3-dihydro-4(1H)-chinazolinon [German] [ACD/IUPAC Name]
2-(1,3-Benzodioxol-5-yl)-3-[4-(2-methyl-2-propanyl)phenyl]-2,3-dihydro-4(1H)-quinazolinone [ACD/IUPAC Name]
2-(1,3-Benzodioxol-5-yl)-3-[4-(2-méthyl-2-propanyl)phényl]-2,3-dihydro-4(1H)-quinazolinone [French] [ACD/IUPAC Name]
4(1H)-Quinazolinone, 2-(1,3-benzodioxol-5-yl)-3-[4-(1,1-dimethylethyl)phenyl]-2,3-dihydro- [ACD/Index Name]
(2S)-2-(1,3-benzodioxol-5-yl)-3-(4-tert-butylphenyl)-1,2-dihydroquinazolin-4-one
2-(1,3-benzodioxol-5-yl)-3-(4-tert-butylphenyl)-1,2-dihydroquinazolin-4-one
2-(1,3-benzodioxol-5-yl)-3-(4-tert-butylphenyl)-2,3-dihydro-4(1H)-quinazolinone
2-(benzo[d][1,3]dioxol-5-yl)-3-(4-tert-butylphenyl)-2,3-dihydroquinazolin-4(1H)-one
371134-00-8 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AO-081/15569243 [DBID]
EU-0079472 [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: 588.0±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 87.8±3.0 kJ/mol
    Flash Point: 309.4±30.1 °C
    Index of Refraction: 1.618
    Molar Refractivity: 114.3±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 1
    ACD/LogP: 5.08
    ACD/LogD (pH 5.5): 4.82
    ACD/BCF (pH 5.5): 2695.68
    ACD/KOC (pH 5.5): 9937.25
    ACD/LogD (pH 7.4): 4.82
    ACD/BCF (pH 7.4): 2695.73
    ACD/KOC (pH 7.4): 9937.41
    Polar Surface Area: 51 Å2
    Polarizability: 45.3±0.5 10-24cm3
    Surface Tension: 48.4±3.0 dyne/cm
    Molar Volume: 326.1±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) =  5.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  564.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  242.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.78E-012  (Modified Grain method)
    Subcooled liquid VP: 6.3E-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):  0.1194
       log Kow used: 5.16 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0018802 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.94E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.227E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.16  (KowWin est)
  Log Kaw used:  -10.695  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.855
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6132
   Biowin2 (Non-Linear Model)     :   0.7067
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7966  (months      )
   Biowin4 (Primary Survey Model) :   3.3678  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0493
   Biowin6 (MITI Non-Linear Model):   0.0115
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3632
 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):  8.4E-008 Pa (6.3E-010 mm Hg)
  Log Koa (Koawin est  ): 15.855
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  35.7 
       Octanol/air (Koa) model:  1.76E+003 
   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 = 174.5747 E-12 cm3/molecule-sec
      Half-Life =     0.061 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.735 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    :  5.975E+004
      Log Koc:  4.776 

 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 = 3.273 (BCF = 1874)
       log Kow used: 5.16 (estimated)

 Volatilization from Water:
    Henry LC:  4.94E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.372E+009  hours   (9.882E+007 days)
    Half-Life from Model Lake : 2.587E+010  hours   (1.078E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              82.17  percent
    Total biodegradation:        0.71  percent
    Total sludge adsorption:    81.46  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       0.00359         1.47         1000       
   Water     5.79            1.44e+003    1000       
   Soil      69.3            2.88e+003    1000       
   Sediment  24.9            1.3e+004     0          
     Persistence Time: 3.47e+003 hr

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