ChemSpider 2D Image | 2-{[4-(1,3-Benzodioxol-5-ylmethyl)-1-piperazinyl]methyl}-4(1H)-quinazolinone | C21H22N4O3

2-{[4-(1,3-Benzodioxol-5-ylmethyl)-1-piperazinyl]methyl}-4(1H)-quinazolinone

  • Molecular FormulaC21H22N4O3
  • Average mass378.424 Da
  • Monoisotopic mass378.169189 Da
  • ChemSpider ID1022798

More details:






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

2-{[4-(1,3-Benzodioxol-5-ylmethyl)-1-piperazinyl]methyl}-4(1H)-chinazolinon [German] [ACD/IUPAC Name]
2-{[4-(1,3-Benzodioxol-5-ylmethyl)-1-piperazinyl]methyl}-4(1H)-quinazolinone [ACD/IUPAC Name]
2-{[4-(1,3-Benzodioxol-5-ylméthyl)-1-pipérazinyl]méthyl}-4(1H)-quinazolinone [French] [ACD/IUPAC Name]
4(1H)-Quinazolinone, 2-[[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazinyl]methyl]- [ACD/Index Name]
2-(4-Benzo[1,3]dioxol-5-ylmethyl-piperazin-1-ylmethyl)-1H-quinazolin-4-one
2-(4-Benzo[1,3]dioxol-5-ylmethyl-piperazin-1-ylmethyl)-quinazolin-4-ol
2-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-ium-1-yl]methyl]quinazolin-4-olate
2-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-1H-quinazolin-4-one
2-{[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-ium-1-yl]methyl}quinazolin-4-olate
2-{[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl}quinazolin-4(1H)-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MLS000049085 [DBID]
MLS000114779 [DBID]
SMR000074377 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 556.2±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 83.8±3.0 kJ/mol
Flash Point: 290.2±32.9 °C
Index of Refraction: 1.702
Molar Refractivity: 104.2±0.5 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.76
ACD/LogD (pH 5.5): 0.63
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 14.20
ACD/LogD (pH 7.4): 1.80
ACD/BCF (pH 7.4): 13.04
ACD/KOC (pH 7.4): 207.13
Polar Surface Area: 66 Å2
Polarizability: 41.3±0.5 10-24cm3
Surface Tension: 58.0±7.0 dyne/cm
Molar Volume: 269.2±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) =  2.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  622.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  269.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.82E-014  (Modified Grain method)
    Subcooled liquid VP: 1.88E-011 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):  46.2
       log Kow used: 2.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  709.27 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.55E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.117E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.29  (KowWin est)
  Log Kaw used:  -18.572  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.862
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1869
   Biowin2 (Non-Linear Model)     :   0.0145
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6021  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7716  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2007
   Biowin6 (MITI Non-Linear Model):   0.0018
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.4848
 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):  2.51E-009 Pa (1.88E-011 mm Hg)
  Log Koa (Koawin est  ): 20.862
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.2E+003 
       Octanol/air (Koa) model:  1.79E+008 
   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 = 281.4018 E-12 cm3/molecule-sec
      Half-Life =     0.038 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.367 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  9.949E+004
      Log Koc:  4.998 

 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 = 1.062 (BCF = 11.54)
       log Kow used: 2.29 (estimated)

 Volatilization from Water:
    Henry LC:  6.55E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.739E+017  hours   (7.245E+015 days)
    Half-Life from Model Lake : 1.897E+018  hours   (7.904E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               2.62  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.52  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       2.03e-009       0.912        1000       
   Water     16.2            4.32e+003    1000       
   Soil      83.7            8.64e+003    1000       
   Sediment  0.0999          3.89e+004    0          
     Persistence Time: 3.92e+003 hr




                    

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