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Search term: MF = 'C_{20}H_{26}N_{4}O_{3}'
ChemSpider 2D Image | 2-[4-(1,3-Benzodioxol-5-ylmethyl)-1-piperazinyl]-6-(2-methyl-2-propanyl)-4(1H)-pyrimidinone | C20H26N4O3

2-[4-(1,3-Benzodioxol-5-ylmethyl)-1-piperazinyl]-6-(2-methyl-2-propanyl)-4(1H)-pyrimidinone

  • Molecular FormulaC20H26N4O3
  • Average mass370.445 Da
  • Monoisotopic mass370.200500 Da
  • ChemSpider ID12214358

More details:

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

2-[4-(1,3-Benzodioxol-5-ylmethyl)-1-piperazinyl]-6-(2-methyl-2-propanyl)-4(1H)-pyrimidinon [German] [ACD/IUPAC Name]
2-[4-(1,3-Benzodioxol-5-ylmethyl)-1-piperazinyl]-6-(2-methyl-2-propanyl)-4(1H)-pyrimidinone [ACD/IUPAC Name]
2-[4-(1,3-Benzodioxol-5-ylméthyl)-1-pipérazinyl]-6-(2-méthyl-2-propanyl)-4(1H)-pyrimidinone [French] [ACD/IUPAC Name]
4(3H)-Pyrimidinone, 2-[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazinyl]-6-(1,1-dimethylethyl)- [ACD/Index Name]
2-(4-Benzo[1,3]dioxol-5-ylmethyl-piperazin-1-yl)-6-tert-butyl-3H-pyrimidin-4-one
2-[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazinyl]-6-tert-butyl-4(3H)-pyrimidinone
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6-tert-butyl-1H-pyrimidin-4-one
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6-tert-butylpyrimidin-4(3H)-one
2-[4-(2H-benzo[3,4-d]1,3-dioxolan-5-ylmethyl)piperazinyl]-6-(tert-butyl)-3-hyd ropyrimidin-4-one
914354-66-8 [RN]
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.637
    Molar Refractivity: 102.2±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.23
    ACD/LogD (pH 5.5): 1.31
    ACD/BCF (pH 5.5): 4.24
    ACD/KOC (pH 5.5): 67.33
    ACD/LogD (pH 7.4): 1.87
    ACD/BCF (pH 7.4): 15.32
    ACD/KOC (pH 7.4): 243.35
    Polar Surface Area: 66 Å2
    Polarizability: 40.5±0.5 10-24cm3
    Surface Tension: 48.7±7.0 dyne/cm
    Molar Volume: 284.4±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) =  3.41

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  608.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  263.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.07E-013  (Modified Grain method)
    Subcooled liquid VP: 4.38E-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):  5.653
       log Kow used: 3.41 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1410.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.93E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.226E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.41  (KowWin est)
  Log Kaw used:  -17.922  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.332
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6560
   Biowin2 (Non-Linear Model)     :   0.7291
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7431  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.2315  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1849
   Biowin6 (MITI Non-Linear Model):   0.0273
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9908
 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):  5.84E-009 Pa (4.38E-011 mm Hg)
  Log Koa (Koawin est  ): 21.332
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  514 
       Octanol/air (Koa) model:  5.27E+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 = 256.0820 E-12 cm3/molecule-sec
      Half-Life =     0.042 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.501 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   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    :  3.204E+004
      Log Koc:  4.506 

 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 = 1.929 (BCF = 84.88)
       log Kow used: 3.41 (estimated)

 Volatilization from Water:
    Henry LC:  2.93E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.846E+016  hours   (1.603E+015 days)
    Half-Life from Model Lake : 4.196E+017  hours   (1.748E+016 days)

 Removal In Wastewater Treatment:
    Total removal:              11.14  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    10.97  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       1.99e-009       0.996        1000       
   Water     5.04            4.32e+003    1000       
   Soil      94.5            8.64e+003    1000       
   Sediment  0.427           3.89e+004    0          
     Persistence Time: 7.44e+003 hr

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