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ChemSpider 2D Image | Sildenafil | C22H30N6O4S

Sildenafil

  • Molecular FormulaC22H30N6O4S
  • Average mass474.576 Da
  • Monoisotopic mass474.204926 Da
  • ChemSpider ID5023

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

Sildenafil [INN] [Wiki]
1-((3-(4,7-Dihydro-1-methyl-7-oxo-3-propyl-1H-pyrazolo[4,3-d]pyrimidin-5-yl)-4-ethoxyphenyl)sulfonyl)-4-methylpiperazine
139755-83-2 [RN]
200-659-6 [EINECS]
5-(2-Ethoxy-5-((4-methylpiperazin-1-yl)sulfonyl)phenyl)-1-methyl-3-propyl-1H-pyrazolo[4,3-d]pyrimidin-7(6H)-one
5-{2-(ethyloxy)-5-[(4-methylpiperazin-1-yl)sulfonyl]phenyl}-1-methyl-3-propyl-1,6-dihydro-7H-pyrazolo[4,3-d]pyrimidin-7-one
5-{2-Ethoxy-5-[(4-methyl-1-piperazinyl)sulfonyl]phenyl}-1-methyl-3-propyl-1,4-dihydro-7H-pyrazolo[4,3-d]pyrimidin-7-on [German] [ACD/IUPAC Name]
5-{2-Ethoxy-5-[(4-methyl-1-piperazinyl)sulfonyl]phenyl}-1-methyl-3-propyl-1,4-dihydro-7H-pyrazolo[4,3-d]pyrimidin-7-one [ACD/IUPAC Name]
5-{2-Éthoxy-5-[(4-méthyl-1-pipérazinyl)sulfonyl]phényl}-1-méthyl-3-propyl-1,4-dihydro-7H-pyrazolo[4,3-d]pyrimidin-7-one [French] [ACD/IUPAC Name]
5-{2-Ethoxy-5-[(4-methylpiperazin-1-yl)sulfonyl]phenyl}-1-methyl-3-propyl-1,4-dihydro-7H-pyrazolo[4,3-d]pyrimidin-7-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

7374 [DBID]
UK-92480 [DBID]
BAS 04213629 [DBID]
C07259 [DBID]
DivK1c_006894 [DBID]
KBio1_001838 [DBID]
KBio2_002035 [DBID]
KBio2_004603 [DBID]
KBio2_007171 [DBID]
KBio3_002927 [DBID]
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.4±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.665
    Molar Refractivity: 126.0±0.5 cm3
    #H bond acceptors: 10
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 1
    ACD/LogP: 2.27
    ACD/LogD (pH 5.5): 1.18
    ACD/BCF (pH 5.5): 3.26
    ACD/KOC (pH 5.5): 53.44
    ACD/LogD (pH 7.4): 1.79
    ACD/BCF (pH 7.4): 13.46
    ACD/KOC (pH 7.4): 221.07
    Polar Surface Area: 118 Å2
    Polarizability: 50.0±0.5 10-24cm3
    Surface Tension: 54.5±7.0 dyne/cm
    Molar Volume: 339.4±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) =  2.30
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  724.65  (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):  11.34
           log Kow used: 2.30 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  458.8 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Aliphatic Amines
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   7.22E-021  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  1.019E-018 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  2.30  (KowWin est)
      Log Kaw used:  -18.530  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  20.830
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.2692
       Biowin2 (Non-Linear Model)     :   0.0065
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   1.6277  (recalcitrant)
       Biowin4 (Primary Survey Model) :   2.7752  (weeks       )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :  -0.5987
       Biowin6 (MITI Non-Linear Model):   0.0001
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -1.4930
     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  ): 20.830
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  6.2E+005 
           Octanol/air (Koa) model:  1.66E+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 = 160.2907 E-12 cm3/molecule-sec
          Half-Life =     0.067 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     0.801 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    :  9.344E+004
          Log Koc:  4.971 
    
     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 = 1.070 (BCF = 11.74)
           log Kow used: 2.30 (estimated)
    
     Volatilization from Water:
        Henry LC:  7.22E-021 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 1.767E+017  hours   (7.361E+015 days)
        Half-Life from Model Lake : 1.927E+018  hours   (8.03E+016 days)
    
     Removal In Wastewater Treatment:
        Total removal:               2.64  percent
        Total biodegradation:        0.10  percent
        Total sludge adsorption:     2.54  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       1.55e-006       1.6          1000       
       Water     16              4.32e+003    1000       
       Soil      83.9            8.64e+003    1000       
       Sediment  0.1             3.89e+004    0          
         Persistence Time: 3.96e+003 hr
    
    
    
    
                        

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