ChemSpider 2D Image | Vardenafil | C23H32N6O4S

Vardenafil

  • Molecular FormulaC23H32N6O4S
  • Average mass488.603 Da
  • Monoisotopic mass488.220581 Da
  • ChemSpider ID99300

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

2-{2-Ethoxy-5-[(4-ethyl-1-piperazinyl)sulfonyl]phenyl}-5-methyl-7-propylimidazo[5,1-f][1,2,4]triazin-4(1H)-on [German] [ACD/IUPAC Name]
2-{2-Ethoxy-5-[(4-ethyl-1-piperazinyl)sulfonyl]phenyl}-5-methyl-7-propylimidazo[5,1-f][1,2,4]triazin-4(1H)-one [ACD/IUPAC Name]
2-{2-Éthoxy-5-[(4-éthyl-1-pipérazinyl)sulfonyl]phényl}-5-méthyl-7-propylimidazo[5,1-f][1,2,4]triazin-4(1H)-one [French] [ACD/IUPAC Name]
2-{2-Ethoxy-5-[(4-ethylpiperazin-1-yl)sulfonyl]phenyl}-5-methyl-7-propylimidazo[5,1-f][1,2,4]triazin-4(1H)-one
224785-90-4 [RN]
Imidazo[5,1-f][1,2,4]triazin-4(3H)-one, 2-[2-ethoxy-5-[(4-ethyl-1-piperazinyl)sulfonyl]phenyl]-5-methyl-7-propyl- [ACD/Index Name]
Vardenafil [Wiki]
Vardenafil [Italian]
Варденафил [Russian]
伐地那非 [Chinese]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

HSDB 7304 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.656
Molar Refractivity: 130.6±0.5 cm3
#H bond acceptors: 10
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 2.65
ACD/LogD (pH 5.5): 0.38
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 6.82
ACD/LogD (pH 7.4): 1.83
ACD/BCF (pH 7.4): 13.07
ACD/KOC (pH 7.4): 192.74
Polar Surface Area: 118 Å2
Polarizability: 51.8±0.5 10-24cm3
Surface Tension: 53.4±7.0 dyne/cm
Molar Volume: 355.5±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) =  2.79

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  776.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  341.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.43E-019  (Modified Grain method)
    Subcooled liquid VP: 1.39E-015 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):  3.514
       log Kow used: 2.79 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  137.17 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.94E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.275E-020 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.79  (KowWin est)
  Log Kaw used:  -19.101  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.891
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5509
   Biowin2 (Non-Linear Model)     :   0.0601
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6568  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7949  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3923
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4814
 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):  1.85E-013 Pa (1.39E-015 mm Hg)
  Log Koa (Koawin est  ): 21.891
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.62E+007 
       Octanol/air (Koa) model:  1.91E+009 
   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 = 167.8793 E-12 cm3/molecule-sec
      Half-Life =     0.064 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.765 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    :  1.08E+006
      Log Koc:  6.034 

 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 = 1.448 (BCF = 28.04)
       log Kow used: 2.79 (estimated)

 Volatilization from Water:
    Henry LC:  1.94E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.671E+017  hours   (2.78E+016 days)
    Half-Life from Model Lake : 7.277E+018  hours   (3.032E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               4.25  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.14  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       8.77e-006       1.53         1000       
   Water     8.54            4.32e+003    1000       
   Soil      91.3            8.64e+003    1000       
   Sediment  0.144           3.89e+004    0          
     Persistence Time: 5.8e+003 hr




                    

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