ChemSpider 2D Image | 5-{2-Ethoxy-5-[(4-methylpiperazin-4-ium-1-yl)sulfonyl]phenyl}-1-methyl-7-oxo-3-propyl-4,7-dihydro-1H-pyrazolo[4,3-d]pyrimidin-4-ium | C22H32N6O4S

5-{2-Ethoxy-5-[(4-methylpiperazin-4-ium-1-yl)sulfonyl]phenyl}-1-methyl-7-oxo-3-propyl-4,7-dihydro-1H-pyrazolo[4,3-d]pyrimidin-4-ium

  • Molecular FormulaC22H32N6O4S
  • Average mass476.591 Da
  • Monoisotopic mass476.219482 Da
  • ChemSpider ID21234217
  • Charge - Charge


More details:






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

5-{2-Ethoxy-5-[(4-methylpiperazin-4-ium-1-yl)sulfonyl]phenyl}-1-methyl-7-oxo-3-propyl-4,7-dihydro-1H-pyrazolo[4,3-d]pyrimidin-4-ium [ACD/IUPAC Name]
5-{2-Ethoxy-5-[(4-methylpiperazin-4-ium-1-yl)sulfonyl]phenyl}-1-methyl-7-oxo-3-propyl-4,7-dihydro-1H-pyrazolo[4,3-d]pyrimidin-4-ium [German] [ACD/IUPAC Name]
5-{2-Éthoxy-5-[(4-méthylpipérazin-4-ium-1-yl)sulfonyl]phényl}-1-méthyl-7-oxo-3-propyl-4,7-dihydro-1H-pyrazolo[4,3-d]pyrimidin-4-ium [French] [ACD/IUPAC Name]
7H-Pyrazolo[4,3-d]pyrimidin-7-one, 5-[2-ethoxy-5-[(4-methyl-1-piperazinyl)sulfonyl]phenyl]-1,6-dihydro-1-methyl-3-propyl-, conjugate diacid [ACD/Index Name]

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

Density:
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 10
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 2.27
ACD/LogD (pH 5.5): 1.18
ACD/BCF (pH 5.5): 3.26
ACD/KOC (pH 5.5): 53.44
ACD/LogD (pH 7.4): 1.79
ACD/BCF (pH 7.4): 13.46
ACD/KOC (pH 7.4): 221.07
Polar Surface Area: 120 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) =  2.47

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  745.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  327.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.74E-018  (Modified Grain method)
    Subcooled liquid VP: 9.81E-015 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):  8.054
       log Kow used: 2.47 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1005.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.22E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.900E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.47  (KowWin est)
  Log Kaw used:  -18.530  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.000
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7131
   Biowin2 (Non-Linear Model)     :   0.3926
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7084  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0891  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3144
   Biowin6 (MITI Non-Linear Model):   0.0005
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7831
 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):  1.31E-012 Pa (9.81E-015 mm Hg)
  Log Koa (Koawin est  ): 21.000
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.29E+006 
       Octanol/air (Koa) model:  2.45E+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 = 165.7907 E-12 cm3/molecule-sec
      Half-Life =     0.065 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.774 Hrs
   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    :  3.528E+004
      Log Koc:  4.548 

 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 = 1.204 (BCF = 15.98)
       log Kow used: 2.47 (estimated)

 Volatilization from Water:
    Henry LC:  7.22E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.767E+017  hours   (7.361E+015 days)
    Half-Life from Model Lake : 1.927E+018  hours   (8.03E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               3.01  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.91  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       5.28e-006       1.55         1000       
   Water     12.7            4.32e+003    1000       
   Soil      87.1            8.64e+003    1000       
   Sediment  0.109           3.89e+004    0          
     Persistence Time: 4.59e+003 hr




                    

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