ChemSpider 2D Image | 2-[(E)-2-(1,3-Benzodioxol-5-yl)vinyl]-3-(2-methoxyphenyl)-4(3H)-quinazolinone | C24H18N2O4

2-[(E)-2-(1,3-Benzodioxol-5-yl)vinyl]-3-(2-methoxyphenyl)-4(3H)-quinazolinone

  • Molecular FormulaC24H18N2O4
  • Average mass398.411 Da
  • Monoisotopic mass398.126648 Da
  • ChemSpider ID4503639

  • Double-bond stereo - Double-bond stereo

More details:

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

2-[(1E)-2-(2H-1,3-benzodioxol-5-yl)ethenyl]-3-(2-methoxyphenyl)-3,4-dihydroquinazolin-4-one
2-[(1E)-2-(2H-1,3-benzodioxol-5-yl)ethenyl]-3-(2-methoxyphenyl)quinazolin-4-one
2-[(E)-2-(1,3-Benzodioxol-5-yl)vinyl]-3-(2-methoxyphenyl)-4(3H)-chinazolinon [German] [ACD/IUPAC Name]
2-[(E)-2-(1,3-Benzodioxol-5-yl)vinyl]-3-(2-methoxyphenyl)-4(3H)-quinazolinone [ACD/IUPAC Name]
2-[(E)-2-(1,3-Benzodioxol-5-yl)vinyl]-3-(2-méthoxyphényl)-4(3H)-quinazolinone [French] [ACD/IUPAC Name]
2-[(E)-2-(1,3-Benzodioxol-5-yl)vinyl]-3-(2-methoxyphenyl)quinazolin-4(3H)-one
4(3H)-Quinazolinone, 2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-3-(2-methoxyphenyl)- [ACD/Index Name]
2-(2-Benzo[1,3]dioxol-5-yl-vinyl)-3-(2-methoxy-phenyl)-3H-quinazolin-4-one
2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-3-(2-methoxyphenyl)quinazolin-4(3H)-one
2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-3-(2-methoxyphenyl)quinazolin-4-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BIM-0041565.P001 [DBID]
ZINC04311852 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 592.1±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 88.3±3.0 kJ/mol
    Flash Point: 311.9±32.9 °C
    Index of Refraction: 1.651
    Molar Refractivity: 112.3±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 5.00
    ACD/LogD (pH 5.5): 4.02
    ACD/BCF (pH 5.5): 673.34
    ACD/KOC (pH 5.5): 3681.67
    ACD/LogD (pH 7.4): 4.02
    ACD/BCF (pH 7.4): 673.38
    ACD/KOC (pH 7.4): 3681.90
    Polar Surface Area: 60 Å2
    Polarizability: 44.5±0.5 10-24cm3
    Surface Tension: 49.7±7.0 dyne/cm
    Molar Volume: 307.5±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) =  5.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  572.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  246.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.53E-012  (Modified Grain method)
    Subcooled liquid VP: 3.86E-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):  0.02816
       log Kow used: 5.91 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0027384 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.61E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.848E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.91  (KowWin est)
  Log Kaw used:  -12.507  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.417
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1637
   Biowin2 (Non-Linear Model)     :   0.9989
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0901  (months      )
   Biowin4 (Primary Survey Model) :   3.7097  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3621
   Biowin6 (MITI Non-Linear Model):   0.0767
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5941
 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):  5.15E-008 Pa (3.86E-010 mm Hg)
  Log Koa (Koawin est  ): 18.417
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  58.3 
       Octanol/air (Koa) model:  6.41E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  89.2735 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  96.8735 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.438 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.325 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.050000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     1.091 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =    13.097 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   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    :  1.186E+005
      Log Koc:  5.074 

 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 = 3.850 (BCF = 7077)
       log Kow used: 5.91 (estimated)

 Volatilization from Water:
    Henry LC:  7.61E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.536E+011  hours   (6.399E+009 days)
    Half-Life from Model Lake : 1.675E+012  hours   (6.98E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              91.73  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    90.96  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       7.76e-005       2.59         1000       
   Water     2.63            1.44e+003    1000       
   Soil      51.8            2.88e+003    1000       
   Sediment  45.6            1.3e+004     0          
     Persistence Time: 5.07e+003 hr

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