ChemSpider 2D Image | 4-pyrimidinol, 2-[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazinyl]-6-methyl-5-(3-methylbutyl)- | C22H30N4O3

4-pyrimidinol, 2-[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazinyl]-6-methyl-5-(3-methylbutyl)-

  • Molecular FormulaC22H30N4O3
  • Average mass398.499 Da
  • Monoisotopic mass398.231781 Da
  • ChemSpider ID1060824

More details:

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

2-[4-(1,3-Benzodioxol-5-ylmethyl)-1-piperazinyl]-6-methyl-5-(3-methylbutyl)-4(1H)-pyrimidinon [German] [ACD/IUPAC Name]
2-[4-(1,3-Benzodioxol-5-ylmethyl)-1-piperazinyl]-6-methyl-5-(3-methylbutyl)-4(1H)-pyrimidinone [ACD/IUPAC Name]
2-[4-(1,3-Benzodioxol-5-ylméthyl)-1-pipérazinyl]-6-méthyl-5-(3-méthylbutyl)-4(1H)-pyrimidinone [French] [ACD/IUPAC Name]
4(1H)-Pyrimidinone, 2-[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazinyl]-6-methyl-5-(3-methylbutyl)- [ACD/Index Name]
4(3H)-pyrimidinone, 2-[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazinyl]-6-methyl-5-(3-methylbutyl)-
4-pyrimidinol, 2-[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazinyl]-6-methyl-5-(3-methylbutyl)-
2-(4-Benzo[1,3]dioxol-5-ylmethyl-piperazin-1-yl)-6-methyl-5-(3-methyl-butyl)-3H-pyrimidin-4-one
2-(4-Benzo[1,3]dioxol-5-ylmethyl-piperazin-1-yl)-6-methyl-5-(3-methyl-butyl)-pyrimidin-4-ol
2-[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazinyl]-6-methyl-5-(3-methylbutyl)-4(3H)-pyrimidinone
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6-methyl-5-(3-methylbutyl)-1H-pyrimidin-4-one
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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: 517.0±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 78.9±3.0 kJ/mol
    Flash Point: 266.4±32.9 °C
    Index of Refraction: 1.631
    Molar Refractivity: 110.8±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 3.54
    ACD/LogD (pH 5.5): 2.41
    ACD/BCF (pH 5.5): 29.22
    ACD/KOC (pH 5.5): 269.17
    ACD/LogD (pH 7.4): 2.96
    ACD/BCF (pH 7.4): 104.49
    ACD/KOC (pH 7.4): 962.60
    Polar Surface Area: 66 Å2
    Polarizability: 43.9±0.5 10-24cm3
    Surface Tension: 46.8±7.0 dyne/cm
    Molar Volume: 311.2±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) =  1.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  614.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  266.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.03E-014  (Modified Grain method)
    Subcooled liquid VP: 3.1E-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):  84.96
       log Kow used: 1.83 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  322.74 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.10E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.339E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.83  (KowWin est)
  Log Kaw used:  -17.603  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.433
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6164
   Biowin2 (Non-Linear Model)     :   0.4070
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9475  (months      )
   Biowin4 (Primary Survey Model) :   3.1390  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0508
   Biowin6 (MITI Non-Linear Model):   0.0071
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1290
 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):  4.13E-009 Pa (3.1E-011 mm Hg)
  Log Koa (Koawin est  ): 19.433
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  726 
       Octanol/air (Koa) model:  6.65E+006 
   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 = 323.3498 E-12 cm3/molecule-sec
      Half-Life =     0.033 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.817 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.393750 E-17 cm3/molecule-sec
      Half-Life =     0.155 Days (at 7E11 mol/cm3)
      Half-Life =      3.720 Hrs
   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    :  6.066E+005
      Log Koc:  5.783 

 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 = 0.712 (BCF = 5.153)
       log Kow used: 1.83 (estimated)

 Volatilization from Water:
    Henry LC:  6.1E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.916E+016  hours   (7.983E+014 days)
    Half-Life from Model Lake :  2.09E+017  hours   (8.709E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               2.12  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.02  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       2.53e-008       0.654        1000       
   Water     27              1.44e+003    1000       
   Soil      72.9            2.88e+003    1000       
   Sediment  0.0888          1.3e+004     0          
     Persistence Time: 1.74e+003 hr

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