ChemSpider 2D Image | 2-[1-(1,3-Benzodioxol-5-yl)-2-propanyl]-3-(4-methylphenyl)-2,3-dihydro-4(1H)-quinazolinone | C25H24N2O3

2-[1-(1,3-Benzodioxol-5-yl)-2-propanyl]-3-(4-methylphenyl)-2,3-dihydro-4(1H)-quinazolinone

  • Molecular FormulaC25H24N2O3
  • Average mass400.470 Da
  • Monoisotopic mass400.178680 Da
  • ChemSpider ID3791843

More details:






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

2-[1-(1,3-Benzodioxol-5-yl)-2-propanyl]-3-(4-methylphenyl)-2,3-dihydro-4(1H)-chinazolinon [German] [ACD/IUPAC Name]
2-[1-(1,3-Benzodioxol-5-yl)-2-propanyl]-3-(4-methylphenyl)-2,3-dihydro-4(1H)-quinazolinone [ACD/IUPAC Name]
2-[1-(1,3-Benzodioxol-5-yl)-2-propanyl]-3-(4-méthylphényl)-2,3-dihydro-4(1H)-quinazolinone [French] [ACD/IUPAC Name]
4(1H)-Quinazolinone, 2-[2-(1,3-benzodioxol-5-yl)-1-methylethyl]-2,3-dihydro-3-(4-methylphenyl)- [ACD/Index Name]
(2S)-2-[(2S)-1-(1,3-benzodioxol-5-yl)propan-2-yl]-3-(4-methylphenyl)-1,2-dihydroquinazolin-4-one
2-(2-(2H-benzo[3,4-d]1,3-dioxolen-5-yl)-isopropyl)-3-(4-methylphenyl)-1,2,3-trihydroquinazolin-4-one
2-(2-Benzo[1,3]dioxol-5-yl-1-methyl-ethyl)-3-p-tolyl-2,3-dihydro-1H-quinazolin-4-one
2-[1-(1,3-benzodioxol-5-yl)propan-2-yl]-3-(4-methylphenyl)-1,2-dihydroquinazolin-4-one
2-[1-(1,3-benzodioxol-5-yl)propan-2-yl]-3-(4-methylphenyl)-2,3-dihydroquinazolin-4(1H)-one
2-[2-(1,3-benzodioxol-5-yl)-1-methylethyl]-3-(4-methylphenyl)-2,3-dihydro-4(1H)-quinazolinone
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A3164/0133862 [DBID]
AO-080/42479308 [DBID]
MLS000547209 [DBID]
SMR000115430 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 601.8±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 89.5±3.0 kJ/mol
Flash Point: 317.8±31.5 °C
Index of Refraction: 1.625
Molar Refractivity: 114.6±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.48
ACD/LogD (pH 5.5): 4.45
ACD/BCF (pH 5.5): 1409.40
ACD/KOC (pH 5.5): 6246.97
ACD/LogD (pH 7.4): 4.45
ACD/BCF (pH 7.4): 1409.48
ACD/KOC (pH 7.4): 6247.33
Polar Surface Area: 51 Å2
Polarizability: 45.4±0.5 10-24cm3
Surface Tension: 49.9±3.0 dyne/cm
Molar Volume: 324.3±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) =  4.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  564.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  242.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.74E-012  (Modified Grain method)
    Subcooled liquid VP: 6.23E-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):  0.9362
       log Kow used: 4.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.50161 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.93E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.542E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.11  (KowWin est)
  Log Kaw used:  -8.489  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.599
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1068
   Biowin2 (Non-Linear Model)     :   0.0003
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0328  (months      )
   Biowin4 (Primary Survey Model) :   3.2790  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3503
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.1799
 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):  8.31E-008 Pa (6.23E-010 mm Hg)
  Log Koa (Koawin est  ): 12.599
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  36.1 
       Octanol/air (Koa) model:  0.975 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.987 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 423.2560 E-12 cm3/molecule-sec
      Half-Life =     0.025 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    18.195 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     9.639999 E-17 cm3/molecule-sec
      Half-Life =     0.119 Days (at 7E11 mol/cm3)
      Half-Life =      2.853 Hrs
   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    :  2594
      Log Koc:  3.414 

 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 = 2.466 (BCF = 292.6)
       log Kow used: 4.11 (estimated)

 Volatilization from Water:
    Henry LC:  7.93E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.478E+007  hours   (6.156E+005 days)
    Half-Life from Model Lake : 1.612E+008  hours   (6.716E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              35.33  percent
    Total biodegradation:        0.36  percent
    Total sludge adsorption:    34.97  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       0.0135          0.5          1000       
   Water     13              1.44e+003    1000       
   Soil      81.9            2.88e+003    1000       
   Sediment  5.08            1.3e+004     0          
     Persistence Time: 1.72e+003 hr




                    

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