ChemSpider 2D Image | Desmethylsildenafil | C21H28N6O4S

Desmethylsildenafil

  • Molecular FormulaC21H28N6O4S
  • Average mass460.550 Da
  • Monoisotopic mass460.189270 Da
  • ChemSpider ID4932278

More details:

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

139755-82-1 [RN]
5-(2-Ethoxy-5-(piperazin-1-ylsulfonyl)phenyl)-1-methyl-3-propyl-1H-pyrazolo[4,3-d]pyrimidin-7(6H)-one
5-[2-Ethoxy-5-(1-piperazinylsulfonyl)phenyl]-1-methyl-3-propyl-1,4-dihydro-7H-pyrazolo[4,3-d]pyrimidin-7-on [German] [ACD/IUPAC Name]
5-[2-Ethoxy-5-(1-piperazinylsulfonyl)phenyl]-1-methyl-3-propyl-1,4-dihydro-7H-pyrazolo[4,3-d]pyrimidin-7-one [ACD/IUPAC Name]
5-[2-Éthoxy-5-(1-pipérazinylsulfonyl)phényl]-1-méthyl-3-propyl-1,4-dihydro-7H-pyrazolo[4,3-d]pyrimidin-7-one [French] [ACD/IUPAC Name]
7H-Pyrazolo[4,3-d]pyrimidin-7-one, 5-[2-ethoxy-5-(1-piperazinylsulfonyl)phenyl]-1,4-dihydro-1-methyl-3-propyl- [ACD/Index Name]
Desmethylsildenafil
N-Desmethyl Sildenafil
(1R,5S,6S)-5-Hydroxy-7-oxabicyclo[4.1.0]hept-3-ene-3-carboxylic acid [ACD/IUPAC Name]
[139755-82-1] [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

L6WO34R9YG [DBID]
UNII:L6WO34R9YG [DBID]
UNII-L6WO34R9YG [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: 685.7±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.1 mmHg at 25°C
    Enthalpy of Vaporization: 100.6±3.0 kJ/mol
    Flash Point: 368.5±34.3 °C
    Index of Refraction: 1.683
    Molar Refractivity: 120.7±0.5 cm3
    #H bond acceptors: 10
    #H bond donors: 2
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 1
    ACD/LogP: 1.88
    ACD/LogD (pH 5.5): -0.52
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.26
    ACD/LogD (pH 7.4): 1.17
    ACD/BCF (pH 7.4): 3.44
    ACD/KOC (pH 7.4): 60.82
    Polar Surface Area: 126 Å2
    Polarizability: 47.8±0.5 10-24cm3
    Surface Tension: 57.6±7.0 dyne/cm
    Molar Volume: 318.2±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) =  2.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  729.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  319.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.25E-017  (Modified Grain method)
    Subcooled liquid VP: 2.64E-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):  21.09
       log Kow used: 2.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1384.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.29E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.592E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.09  (KowWin est)
  Log Kaw used:  -18.871  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.961
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6349
   Biowin2 (Non-Linear Model)     :   0.1820
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9379  (months      )
   Biowin4 (Primary Survey Model) :   3.1268  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4393
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1613
 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):  3.52E-012 Pa (2.64E-014 mm Hg)
  Log Koa (Koawin est  ): 20.961
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.52E+005 
       Octanol/air (Koa) model:  2.24E+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 = 156.0259 E-12 cm3/molecule-sec
      Half-Life =     0.069 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.823 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    :  7.68E+004
      Log Koc:  4.885 

 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 = 0.907 (BCF = 8.072)
       log Kow used: 2.09 (estimated)

 Volatilization from Water:
    Henry LC:  3.29E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.819E+017  hours   (1.591E+016 days)
    Half-Life from Model Lake : 4.166E+018  hours   (1.736E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               2.34  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.24  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       1.97e-006       1.65         1000       
   Water     21.3            1.44e+003    1000       
   Soil      78.6            2.88e+003    1000       
   Sediment  0.0941          1.3e+004     0          
     Persistence Time: 1.98e+003 hr

    Click to predict properties on the Chemicalize site


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