ChemSpider 2D Image | 1-(1,3-Benzodioxol-5-ylmethyl)-4-{[5-methyl-4-(4-methyl-1-piperidinyl)thieno[2,3-d]pyrimidin-6-yl]carbonyl}piperazin-1-ium | C26H32N5O3S

1-(1,3-Benzodioxol-5-ylmethyl)-4-{[5-methyl-4-(4-methyl-1-piperidinyl)thieno[2,3-d]pyrimidin-6-yl]carbonyl}piperazin-1-ium

  • Molecular FormulaC26H32N5O3S
  • Average mass494.628 Da
  • Monoisotopic mass494.222046 Da
  • ChemSpider ID3344032

  • Charge - Charge

More details:

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

1-(1,3-Benzodioxol-5-ylmethyl)-4-{[5-methyl-4-(4-methyl-1-piperidinyl)thieno[2,3-d]pyrimidin-6-yl]carbonyl}piperazin-1-ium [ACD/IUPAC Name]
1-(1,3-Benzodioxol-5-ylmethyl)-4-{[5-methyl-4-(4-methyl-1-piperidinyl)thieno[2,3-d]pyrimidin-6-yl]carbonyl}piperazin-1-ium [German] [ACD/IUPAC Name]
1-(1,3-Benzodioxol-5-ylméthyl)-4-{[5-méthyl-4-(4-méthyl-1-pipéridinyl)thiéno[2,3-d]pyrimidin-6-yl]carbonyl}pipérazin-1-ium [French] [ACD/IUPAC Name]
Piperazinium, 1-(1,3-benzodioxol-5-ylmethyl)-4-[[5-methyl-4-(4-methyl-1-piperidinyl)thieno[2,3-d]pyrimidin-6-yl]carbonyl]- [ACD/Index Name]

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

Density:
Boiling Point: 676.7±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 99.4±3.0 kJ/mol
Flash Point: 363.1±31.5 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 8
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.88
ACD/LogD (pH 5.5): 1.97
ACD/BCF (pH 5.5): 11.09
ACD/KOC (pH 5.5): 106.46
ACD/LogD (pH 7.4): 2.86
ACD/BCF (pH 7.4): 87.14
ACD/KOC (pH 7.4): 836.33
Polar Surface Area: 100 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  3.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  646.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  281.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.56E-015  (Modified Grain method)
    Subcooled liquid VP: 4.44E-012 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):  1.593
       log Kow used: 3.15 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7898.3 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 :   3.22E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.675E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.15  (KowWin est)
  Log Kaw used:  -17.881  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.031
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3279
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4523  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6770  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4884
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -4.1780
 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):  5.92E-010 Pa (4.44E-012 mm Hg)
  Log Koa (Koawin est  ): 21.031
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.07E+003 
       Octanol/air (Koa) model:  2.64E+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 = 621.6826 E-12 cm3/molecule-sec
      Half-Life =     0.017 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    12.388 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): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8247
      Log Koc:  3.916 

 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 = 1.729 (BCF = 53.54)
       log Kow used: 3.15 (estimated)

 Volatilization from Water:
    Henry LC:  3.22E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  4.04E+016  hours   (1.683E+015 days)
    Half-Life from Model Lake : 4.407E+017  hours   (1.836E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               7.19  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.05  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       2.57e-008       0.361        1000       
   Water     6               4.32e+003    1000       
   Soil      93.7            8.64e+003    1000       
   Sediment  0.25            3.89e+004    0          
     Persistence Time: 6.9e+003 hr

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