ChemSpider 2D Image | 2-[4-(1,3-Benzodioxol-5-ylmethyl)-1-piperazinyl]-7-methyl-7,8-dihydro-5(6H)-quinazolinone | C21H24N4O3

2-[4-(1,3-Benzodioxol-5-ylmethyl)-1-piperazinyl]-7-methyl-7,8-dihydro-5(6H)-quinazolinone

  • Molecular FormulaC21H24N4O3
  • Average mass380.440 Da
  • Monoisotopic mass380.184845 Da
  • ChemSpider ID2259080

More details:

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

2-[4-(1,3-Benzodioxol-5-ylmethyl)-1-piperazinyl]-7-methyl-7,8-dihydro-5(6H)-chinazolinon [German] [ACD/IUPAC Name]
2-[4-(1,3-Benzodioxol-5-ylmethyl)-1-piperazinyl]-7-methyl-7,8-dihydro-5(6H)-quinazolinone [ACD/IUPAC Name]
2-[4-(1,3-Benzodioxol-5-ylméthyl)-1-pipérazinyl]-7-méthyl-7,8-dihydro-5(6H)-quinazolinone [French] [ACD/IUPAC Name]
5(6H)-Quinazolinone, 2-[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazinyl]-7,8-dihydro-7-methyl- [ACD/Index Name]
2-(4-Benzo[1,3]dioxol-5-ylmethyl-piperazin-1-yl)-7-methyl-7,8-dihydro-6H-quinazolin-5-one
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-7-methyl-7,8-dihydro-6H-quinazolin-5-one
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-7-methyl-7,8-dihydroquinazolin-5(6H)-one
2-[4-(2H-benzo[3,4-d]1,3-dioxolen-5-ylmethyl)piperazinyl]-7-methyl-6,7,8-trihydroquinazolin-5-one
774563-72-3 [RN]

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

BAS 11216250 [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: 573.5±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 85.9±3.0 kJ/mol
    Flash Point: 300.6±32.9 °C
    Index of Refraction: 1.624
    Molar Refractivity: 103.2±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.25
    ACD/LogD (pH 5.5): 2.09
    ACD/BCF (pH 5.5): 16.67
    ACD/KOC (pH 5.5): 179.62
    ACD/LogD (pH 7.4): 2.64
    ACD/BCF (pH 7.4): 59.81
    ACD/KOC (pH 7.4): 644.55
    Polar Surface Area: 68 Å2
    Polarizability: 40.9±0.5 10-24cm3
    Surface Tension: 59.3±3.0 dyne/cm
    Molar Volume: 292.0±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) =  1.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  510.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  217.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.27E-010  (Modified Grain method)
    Subcooled liquid VP: 1.45E-008 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):  858.6
       log Kow used: 1.97 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  30771 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.12E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.405E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.97  (KowWin est)
  Log Kaw used:  -10.339  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.309
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.4773
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7342  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6126  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3170
   Biowin6 (MITI Non-Linear Model):   0.0005
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.3920
 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):  1.93E-006 Pa (1.45E-008 mm Hg)
  Log Koa (Koawin est  ): 12.309
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.55 
       Octanol/air (Koa) model:  0.5 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.982 
       Mackay model           :  0.992 
       Octanol/air (Koa) model:  0.976 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 402.8753 E-12 cm3/molecule-sec
      Half-Life =     0.027 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    19.115 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): 0.987 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  33.62
      Log Koc:  1.527 

 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 = -0.024 (BCF = 0.9452)
       log Kow used: 1.97 (estimated)

 Volatilization from Water:
    Henry LC:  1.12E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.02E+009  hours   (4.248E+007 days)
    Half-Life from Model Lake : 1.112E+010  hours   (4.635E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               2.22  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.12  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       0.00045         0.521        1000       
   Water     24.3            4.32e+003    1000       
   Soil      75.6            8.64e+003    1000       
   Sediment  0.0953          3.89e+004    0          
     Persistence Time: 2.86e+003 hr

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