ChemSpider 2D Image | 4-({4-Ethoxy-3-[1-methyl-3-(2-methyl-2-propanyl)-7-oxo-4,7-dihydro-1H-pyrazolo[4,3-d]pyrimidin-5-yl]phenyl}sulfonyl)-1-methylpiperazin-1-ium | C23H33N6O4S

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

  • Molecular FormulaC23H33N6O4S
  • Average mass489.610 Da
  • Monoisotopic mass489.227844 Da
  • ChemSpider ID1471140

  • Charge - Charge

More details:

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

4-({4-Ethoxy-3-[1-methyl-3-(2-methyl-2-propanyl)-7-oxo-4,7-dihydro-1H-pyrazolo[4,3-d]pyrimidin-5-yl]phenyl}sulfonyl)-1-methylpiperazin-1-ium [ACD/IUPAC Name]
4-({4-Ethoxy-3-[1-methyl-3-(2-methyl-2-propanyl)-7-oxo-4,7-dihydro-1H-pyrazolo[4,3-d]pyrimidin-5-yl]phenyl}sulfonyl)-1-methylpiperazin-1-ium [German] [ACD/IUPAC Name]
4-({4-Éthoxy-3-[1-méthyl-3-(2-méthyl-2-propanyl)-7-oxo-4,7-dihydro-1H-pyrazolo[4,3-d]pyrimidin-5-yl]phényl}sulfonyl)-1-méthylpipérazin-1-ium [French] [ACD/IUPAC Name]
Piperazinium, 4-[[3-[3-(1,1-dimethylethyl)-4,7-dihydro-1-methyl-7-oxo-1H-pyrazolo[4,3-d]pyrimidin-5-yl]-4-ethoxyphenyl]sulfonyl]-1-methyl- [ACD/Index Name]

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

ZINC02291750 [DBID]

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

Density:
Boiling Point: 668.3±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 98.2±3.0 kJ/mol
Flash Point: 358.0±34.3 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 10
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 2.43
ACD/LogD (pH 5.5): 1.76
ACD/BCF (pH 5.5): 9.09
ACD/KOC (pH 5.5): 112.92
ACD/LogD (pH 7.4): 2.36
ACD/BCF (pH 7.4): 36.08
ACD/KOC (pH 7.4): 448.30
Polar Surface Area: 119 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) =  2.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  724.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  317.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.85E-017  (Modified Grain method)
    Subcooled liquid VP: 3.63E-014 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):  4.372
       log Kow used: 2.68 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  337.61 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.59E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.720E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.68  (KowWin est)
  Log Kaw used:  -18.407  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.087
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0239
   Biowin2 (Non-Linear Model)     :   0.0005
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4594  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6701  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5657
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8906
 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):  4.84E-012 Pa (3.63E-014 mm Hg)
  Log Koa (Koawin est  ): 21.087
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.2E+005 
       Octanol/air (Koa) model:  3E+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 = 158.3276 E-12 cm3/molecule-sec
      Half-Life =     0.068 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.811 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    :  1.155E+005
      Log Koc:  5.063 

 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 = 1.362 (BCF = 23.03)
       log Kow used: 2.68 (estimated)

 Volatilization from Water:
    Henry LC:  9.59E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.35E+017  hours   (5.623E+015 days)
    Half-Life from Model Lake : 1.472E+018  hours   (6.134E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               3.73  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.62  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       1.51e-006       1.62         1000       
   Water     9.74            4.32e+003    1000       
   Soil      90.1            8.64e+003    1000       
   Sediment  0.128           3.89e+004    0          
     Persistence Time: 5.4e+003 hr

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