ChemSpider 2D Image | 4-Ethoxy-N-(2-hydroxyethyl)-N-methyl-3-(1-methyl-7-oxo-3-propyl-4,7-dihydro-1H-pyrazolo[4,3-d]pyrimidin-5-yl)benzenesulfonamide | C20H27N5O5S

4-Ethoxy-N-(2-hydroxyethyl)-N-methyl-3-(1-methyl-7-oxo-3-propyl-4,7-dihydro-1H-pyrazolo[4,3-d]pyrimidin-5-yl)benzenesulfonamide

  • Molecular FormulaC20H27N5O5S
  • Average mass449.524 Da
  • Monoisotopic mass449.173279 Da
  • ChemSpider ID1460948

More details:

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

4-Ethoxy-N-(2-hydroxyethyl)-N-methyl-3-(1-methyl-7-oxo-3-propyl-4,7-dihydro-1H-pyrazolo[4,3-d]pyrimidin-5-yl)benzenesulfonamide [ACD/IUPAC Name]
4-Éthoxy-N-(2-hydroxyéthyl)-N-méthyl-3-(1-méthyl-7-oxo-3-propyl-4,7-dihydro-1H-pyrazolo[4,3-d]pyrimidin-5-yl)benzènesulfonamide [French] [ACD/IUPAC Name]
4-Ethoxy-N-(2-hydroxyethyl)-N-methyl-3-(1-methyl-7-oxo-3-propyl-4,7-dihydro-1H-pyrazolo[4,3-d]pyrimidin-5-yl)benzolsulfonamid [German] [ACD/IUPAC Name]
4-ethoxy-N-(2-hydroxyethyl)-N-methyl-3-(1-methyl-7-oxo-3-propyl-6,7-dihydro-1H-pyrazolo[4,3-d]pyrimidin-5-yl)benzenesulfonamide
Benzenesulfonamide, 3-(4,7-dihydro-1-methyl-7-oxo-3-propyl-1H-pyrazolo[4,3-d]pyrimidin-5-yl)-4-ethoxy-N-(2-hydroxyethyl)-N-methyl- [ACD/Index Name]
Benzenesulfonamide, 3-(6,7-dihydro-1-methyl-7-oxo-3-propyl-1H-pyrazolo[4,3-d]pyrimidin-5-yl)-4-ethoxy-N-(2-hydroxyethyl)-N-methyl-
371955-49-6 [RN]
4-ethoxy-N-(2-hydroxyethyl)-N-methyl-3-(1-methyl-7-oxo-3-propyl-4H-pyrazolo[4,3-d]pyrimidin-5-yl)benzenesulfonamide
4-Ethoxy-N-(2-hydroxy-ethyl)-N-methyl-3-(1-methyl-7-oxo-3-propyl-6,7-dihydro-1H-pyrazolo[4,3-d]pyrimidin-5-yl)-benzenesulfonamide
4-ETHOXY-N-(2-HYDROXYETHYL)-N-METHYL-3-(1-METHYL-7-OXO-3-PROPYL-6H-PYRAZOLO[4,3-D]PYRIMIDIN-5-YL)BENZENESULFONAMIDE

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

ZINC02270830 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 679.5±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.2 mmHg at 25°C
    Enthalpy of Vaporization: 104.7±3.0 kJ/mol
    Flash Point: 364.8±34.3 °C
    Index of Refraction: 1.641
    Molar Refractivity: 116.3±0.5 cm3
    #H bond acceptors: 10
    #H bond donors: 2
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 1
    ACD/LogP: 1.72
    ACD/LogD (pH 5.5): 1.77
    ACD/BCF (pH 5.5): 13.06
    ACD/KOC (pH 5.5): 219.02
    ACD/LogD (pH 7.4): 1.77
    ACD/BCF (pH 7.4): 13.06
    ACD/KOC (pH 7.4): 219.02
    Polar Surface Area: 135 Å2
    Polarizability: 46.1±0.5 10-24cm3
    Surface Tension: 53.4±7.0 dyne/cm
    Molar Volume: 322.4±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) =  1.74

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  720.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  315.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.09E-020  (Modified Grain method)
    Subcooled liquid VP: 2.03E-017 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):  49.03
       log Kow used: 1.74 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  804.71 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.21E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.315E-022 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.74  (KowWin est)
  Log Kaw used:  -19.306  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.046
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6451
   Biowin2 (Non-Linear Model)     :   0.2078
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0978  (months      )
   Biowin4 (Primary Survey Model) :   3.2288  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2583
   Biowin6 (MITI Non-Linear Model):   0.0007
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2466
 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):  2.71E-015 Pa (2.03E-017 mm Hg)
  Log Koa (Koawin est  ): 21.046
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.11E+009 
       Octanol/air (Koa) model:  2.73E+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 =  66.3995 E-12 cm3/molecule-sec
      Half-Life =     0.161 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.933 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    :  1918
      Log Koc:  3.283 

 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 = -0.010 (BCF = 0.9763)
       log Kow used: 1.74 (estimated)

 Volatilization from Water:
    Henry LC:  1.21E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.026E+018  hours   (4.275E+016 days)
    Half-Life from Model Lake : 1.119E+019  hours   (4.663E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               2.07  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.97  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       0.00109         3.87         1000       
   Water     29.1            1.44e+003    1000       
   Soil      70.8            2.88e+003    1000       
   Sediment  0.0885          1.3e+004     0          
     Persistence Time: 1.66e+003 hr

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