ChemSpider 2D Image | 3-(3-tert-butyl-1-methyl-7-oxo-6,7-dihydro-1H-pyrazolo[4,3-d]pyrimidin-5-yl)-4-ethoxy-N-(2-hydroxyethyl)benzenesulfonamide | C20H27N5O5S

3-(3-tert-butyl-1-methyl-7-oxo-6,7-dihydro-1H-pyrazolo[4,3-d]pyrimidin-5-yl)-4-ethoxy-N-(2-hydroxyethyl)benzenesulfonamide

  • Molecular FormulaC20H27N5O5S
  • Average mass449.524 Da
  • Monoisotopic mass449.173279 Da
  • ChemSpider ID1470621

More details:

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

3-(3-tert-butyl-1-methyl-7-oxo-6,7-dihydro-1H-pyrazolo[4,3-d]pyrimidin-5-yl)-4-ethoxy-N-(2-hydroxyethyl)benzenesulfonamide
4-Ethoxy-N-(2-hydroxyethyl)-3-[1-methyl-3-(2-methyl-2-propanyl)-7-oxo-4,7-dihydro-1H-pyrazolo[4,3-d]pyrimidin-5-yl]benzenesulfonamide [ACD/IUPAC Name]
4-Éthoxy-N-(2-hydroxyéthyl)-3-[1-méthyl-3-(2-méthyl-2-propanyl)-7-oxo-4,7-dihydro-1H-pyrazolo[4,3-d]pyrimidin-5-yl]benzènesulfonamide [French] [ACD/IUPAC Name]
4-Ethoxy-N-(2-hydroxyethyl)-3-[1-methyl-3-(2-methyl-2-propanyl)-7-oxo-4,7-dihydro-1H-pyrazolo[4,3-d]pyrimidin-5-yl]benzolsulfonamid [German] [ACD/IUPAC Name]
Benzenesulfonamide, 3-[3-(1,1-dimethylethyl)-4,7-dihydro-1-methyl-7-oxo-1H-pyrazolo[4,3-d]pyrimidin-5-yl]-4-ethoxy-N-(2-hydroxyethyl)- [ACD/Index Name]
Benzenesulfonamide, 3-[3-(1,1-dimethylethyl)-6,7-dihydro-1-methyl-7-oxo-1H-pyrazolo[4,3-d]pyrimidin-5-yl]-4-ethoxy-N-(2-hydroxyethyl)-
3-(3-tert-butyl-1-methyl-7-oxo-4H-pyrazolo[4,3-d]pyrimidin-5-yl)-4-ethoxy-N-(2-hydroxyethyl)benzenesulfonamide
3-(3-tert-Butyl-1-methyl-7-oxo-6,7-dihydro-1H-pyrazolo[4,3-d]pyrimidin-5-yl)-4-ethoxy-N-(2-hydroxy-ethyl)-benzenesulfonamide
3-(3-TERT-BUTYL-1-METHYL-7-OXO-6H-PYRAZOLO[4,3-D]PYRIMIDIN-5-YL)-4-ETHOXY-N-(2-HYDROXYETHYL)BENZENESULFONAMIDE
376610-06-9 [RN]

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

BAS 04213615 [DBID]
ZINC02290832 [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: 677.3±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.2 mmHg at 25°C
    Enthalpy of Vaporization: 104.4±3.0 kJ/mol
    Flash Point: 363.4±34.3 °C
    Index of Refraction: 1.641
    Molar Refractivity: 115.7±0.5 cm3
    #H bond acceptors: 10
    #H bond donors: 3
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 1
    ACD/LogP: 1.28
    ACD/LogD (pH 5.5): 1.57
    ACD/BCF (pH 5.5): 9.21
    ACD/KOC (pH 5.5): 170.57
    ACD/LogD (pH 7.4): 1.57
    ACD/BCF (pH 7.4): 9.20
    ACD/KOC (pH 7.4): 170.39
    Polar Surface Area: 143 Å2
    Polarizability: 45.9±0.5 10-24cm3
    Surface Tension: 52.7±7.0 dyne/cm
    Molar Volume: 320.8±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) =  1.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  719.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  315.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.22E-020  (Modified Grain method)
    Subcooled liquid VP: 2.22E-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):  35.18
       log Kow used: 1.91 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1788.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.30E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.051E-022 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.91  (KowWin est)
  Log Kaw used:  -19.525  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.435
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4065
   Biowin2 (Non-Linear Model)     :   0.0256
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9606  (months      )
   Biowin4 (Primary Survey Model) :   3.1439  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1840
   Biowin6 (MITI Non-Linear Model):   0.0007
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0714
 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):  2.96E-015 Pa (2.22E-017 mm Hg)
  Log Koa (Koawin est  ): 21.435
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.01E+009 
       Octanol/air (Koa) model:  6.68E+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 =  63.1716 E-12 cm3/molecule-sec
      Half-Life =     0.169 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.032 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    :  1885
      Log Koc:  3.275 

 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 = 0.120 (BCF = 1.317)
       log Kow used: 1.91 (estimated)

 Volatilization from Water:
    Henry LC:  7.3E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:   1.7E+018  hours   (7.085E+016 days)
    Half-Life from Model Lake : 1.855E+019  hours   (7.729E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               2.17  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.08  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       0.000547        4.06         1000       
   Water     25.2            1.44e+003    1000       
   Soil      74.7            2.88e+003    1000       
   Sediment  0.0898          1.3e+004     0          
     Persistence Time: 1.81e+003 hr

    Click to predict properties on the Chemicalize site


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