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Search term: MF = 'C_{23}H_{31}N_{5}O_{4}S'
ChemSpider 2D Image | 5-[5-(1-Azepanylsulfonyl)-2-ethoxyphenyl]-1-methyl-3-propyl-1,4-dihydro-7H-pyrazolo[4,3-d]pyrimidin-7-one | C23H31N5O4S

5-[5-(1-Azepanylsulfonyl)-2-ethoxyphenyl]-1-methyl-3-propyl-1,4-dihydro-7H-pyrazolo[4,3-d]pyrimidin-7-one

  • Molecular FormulaC23H31N5O4S
  • Average mass473.588 Da
  • Monoisotopic mass473.209686 Da
  • ChemSpider ID1461880

More details:

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

5-[5-(1-Azepanylsulfonyl)-2-ethoxyphenyl]-1-methyl-3-propyl-1,4-dihydro-7H-pyrazolo[4,3-d]pyrimidin-7-on [German] [ACD/IUPAC Name]
5-[5-(1-Azepanylsulfonyl)-2-ethoxyphenyl]-1-methyl-3-propyl-1,4-dihydro-7H-pyrazolo[4,3-d]pyrimidin-7-one [ACD/IUPAC Name]
5-[5-(1-Azépanylsulfonyl)-2-éthoxyphényl]-1-méthyl-3-propyl-1,4-dihydro-7H-pyrazolo[4,3-d]pyrimidin-7-one [French] [ACD/IUPAC Name]
5-[5-(azepan-1-ylsulfonyl)-2-ethoxyphenyl]-1-methyl-3-propyl-1,6-dihydro-7H-pyrazolo[4,3-d]pyrimidin-7-one
7H-Pyrazolo[4,3-d]pyrimidin-7-one, 5-[2-ethoxy-5-[(hexahydro-1H-azepin-1-yl)sulfonyl]phenyl]-1,4-dihydro-1-methyl-3-propyl- [ACD/Index Name]
372084-77-0 [RN]
5-[5-(azepan-1-ylsulfonyl)-2-ethoxyphenyl]-1-methyl-3-propyl-4H-pyrazolo[4,3-d]pyrimidin-7-one
5-[5-(AZEPAN-1-YLSULFONYL)-2-ETHOXYPHENYL]-1-METHYL-3-PROPYL-6H-PYRAZOLO[4,3-D]PYRIMIDIN-7-ONE
5-[5-(Azepane-1-sulfonyl)-2-ethoxy-phenyl]-1-methyl-3-propyl-1,6-dihydro-pyrazolo[4,3-d]pyrimidin-7-one

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

ZINC02272297 [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: 677.6±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.1 mmHg at 25°C
    Enthalpy of Vaporization: 99.5±3.0 kJ/mol
    Flash Point: 363.6±34.3 °C
    Index of Refraction: 1.655
    Molar Refractivity: 126.9±0.5 cm3
    #H bond acceptors: 9
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 3.69
    ACD/LogD (pH 5.5): 3.33
    ACD/BCF (pH 5.5): 200.45
    ACD/KOC (pH 5.5): 1546.63
    ACD/LogD (pH 7.4): 3.33
    ACD/BCF (pH 7.4): 200.46
    ACD/KOC (pH 7.4): 1546.67
    Polar Surface Area: 114 Å2
    Polarizability: 50.3±0.5 10-24cm3
    Surface Tension: 53.4±7.0 dyne/cm
    Molar Volume: 345.6±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) =  4.57

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  723.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  317.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.98E-017  (Modified Grain method)
    Subcooled liquid VP: 3.84E-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):  0.1333
       log Kow used: 4.57 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.2699 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.41E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.256E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.57  (KowWin est)
  Log Kaw used:  -14.856  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.426
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4749
   Biowin2 (Non-Linear Model)     :   0.0574
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8847  (months      )
   Biowin4 (Primary Survey Model) :   3.0647  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4719
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5786
 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):  5.12E-012 Pa (3.84E-014 mm Hg)
  Log Koa (Koawin est  ): 19.426
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.86E+005 
       Octanol/air (Koa) model:  6.55E+006 
   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 =  77.3100 E-12 cm3/molecule-sec
      Half-Life =     0.138 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.660 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    :  2.509E+005
      Log Koc:  5.400 

 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 = 2.815 (BCF = 653.7)
       log Kow used: 4.57 (estimated)

 Volatilization from Water:
    Henry LC:  3.41E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.736E+013  hours   (1.557E+012 days)
    Half-Life from Model Lake : 4.076E+014  hours   (1.698E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              59.66  percent
    Total biodegradation:        0.55  percent
    Total sludge adsorption:    59.11  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       0.00771         3.32         1000       
   Water     7.89            1.44e+003    1000       
   Soil      82.9            2.88e+003    1000       
   Sediment  9.16            1.3e+004     0          
     Persistence Time: 2.94e+003 hr

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