ChemSpider 2D Image | 4-[4-(1,3-Benzodioxol-5-ylmethyl)-1-piperazinyl]-7,8-dimethoxy-5H-pyrimido[5,4-b]indole | C24H25N5O4

4-[4-(1,3-Benzodioxol-5-ylmethyl)-1-piperazinyl]-7,8-dimethoxy-5H-pyrimido[5,4-b]indole

  • Molecular FormulaC24H25N5O4
  • Average mass447.486 Da
  • Monoisotopic mass447.190643 Da
  • ChemSpider ID1398203

More details:

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

4-[4-(1,3-Benzodioxol-5-ylmethyl)-1-piperazinyl]-7,8-dimethoxy-5H-pyrimido[5,4-b]indol [German] [ACD/IUPAC Name]
4-[4-(1,3-Benzodioxol-5-ylmethyl)-1-piperazinyl]-7,8-dimethoxy-5H-pyrimido[5,4-b]indole [ACD/IUPAC Name]
4-[4-(1,3-Benzodioxol-5-ylméthyl)-1-pipérazinyl]-7,8-diméthoxy-5H-pyrimido[5,4-b]indole [French] [ACD/IUPAC Name]
5H-Pyrimido[5,4-b]indole, 4-[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazinyl]-7,8-dimethoxy- [ACD/Index Name]
155088-82-7 [RN]
4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-7,8-dimethoxy-5H-pyrimido[5,4-b]indole

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.4±0.1 g/cm3
    Boiling Point: 652.6±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.0 mmHg at 25°C
    Enthalpy of Vaporization: 96.2±3.0 kJ/mol
    Flash Point: 348.5±31.5 °C
    Index of Refraction: 1.701
    Molar Refractivity: 125.0±0.3 cm3
    #H bond acceptors: 9
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 2.64
    ACD/LogD (pH 5.5): 0.76
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 10.82
    ACD/LogD (pH 7.4): 2.30
    ACD/BCF (pH 7.4): 30.38
    ACD/KOC (pH 7.4): 367.33
    Polar Surface Area: 85 Å2
    Polarizability: 49.6±0.5 10-24cm3
    Surface Tension: 68.0±3.0 dyne/cm
    Molar Volume: 323.2±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) =  2.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  600.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  259.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.93E-013  (Modified Grain method)
    Subcooled liquid VP: 7.09E-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):  10.57
       log Kow used: 2.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  36.427 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.01E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.075E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.42  (KowWin est)
  Log Kaw used:  -19.910  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.330
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4179
   Biowin2 (Non-Linear Model)     :   0.3306
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3332  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8262  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0725
   Biowin6 (MITI Non-Linear Model):   0.0020
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.2185
 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):  9.45E-009 Pa (7.09E-011 mm Hg)
  Log Koa (Koawin est  ): 22.330
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  317 
       Octanol/air (Koa) model:  5.25E+009 
   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 = 321.2693 E-12 cm3/molecule-sec
      Half-Life =     0.033 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.971 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    :  4.012E+005
      Log Koc:  5.603 

 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 = 1.160 (BCF = 14.45)
       log Kow used: 2.42 (estimated)

 Volatilization from Water:
    Henry LC:  3.01E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.115E+018  hours   (1.714E+017 days)
    Half-Life from Model Lake : 4.489E+019  hours   (1.87E+018 days)

 Removal In Wastewater Treatment:
    Total removal:               2.89  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.79  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       2.08e-011       0.799        1000       
   Water     13.6            4.32e+003    1000       
   Soil      86.3            8.64e+003    1000       
   Sediment  0.106           3.89e+004    0          
     Persistence Time: 4.4e+003 hr

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