ChemSpider 2D Image | DESULFOVARDENAFIL | C17H20N4O2

DESULFOVARDENAFIL

  • Molecular FormulaC17H20N4O2
  • Average mass312.366 Da
  • Monoisotopic mass312.158630 Da
  • ChemSpider ID8142128

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

2-(2-Ethoxyphenyl)-5-methyl-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one
2-(2-Ethoxyphenyl)-5-methyl-7-propylimidazo[5,1-f][1,2,4]triazin-4(1H)-on [German] [ACD/IUPAC Name]
2-(2-Ethoxyphenyl)-5-methyl-7-propylimidazo[5,1-f][1,2,4]triazin-4(1H)-one [ACD/IUPAC Name]
2-(2-Éthoxyphényl)-5-méthyl-7-propylimidazo[5,1-f][1,2,4]triazin-4(1H)-one [French] [ACD/IUPAC Name]
2-(2-Ethoxyphenyl)-5-methyl-7-propylimidazo[5,1-f][1,2,4]triazin-4-ol
224789-21-3 [RN]
9071801 [Beilstein]
DESULFOVARDENAFIL
Imidazo[5,1-f][1,2,4]triazin-4(1H)-one, 2-(2-ethoxyphenyl)-5-methyl-7-propyl- [ACD/Index Name]
imidazo[5,1-f][1,2,4]triazin-4-ol, 2-(2-ethoxyphenyl)-5-methyl-7-propyl-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

VPW4AN40PA [DBID]
UNII:VPW4AN40PA [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 519.7±52.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 79.3±3.0 kJ/mol
    Flash Point: 268.1±30.7 °C
    Index of Refraction: 1.632
    Molar Refractivity: 88.0±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 2.23
    ACD/LogD (pH 5.5): 2.25
    ACD/BCF (pH 5.5): 30.16
    ACD/KOC (pH 5.5): 398.69
    ACD/LogD (pH 7.4): 2.25
    ACD/BCF (pH 7.4): 30.17
    ACD/KOC (pH 7.4): 398.70
    Polar Surface Area: 69 Å2
    Polarizability: 34.9±0.5 10-24cm3
    Surface Tension: 45.8±7.0 dyne/cm
    Molar Volume: 246.8±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) =  3.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  589.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  254.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.37E-013  (Modified Grain method)
    Subcooled liquid VP: 1.38E-010 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):  7.795
       log Kow used: 3.66 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  39.846 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.33E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.304E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.66  (KowWin est)
  Log Kaw used:  -12.265  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.925
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8401
   Biowin2 (Non-Linear Model)     :   0.8782
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3010  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3371  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0963
   Biowin6 (MITI Non-Linear Model):   0.0264
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0317
 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):  1.84E-008 Pa (1.38E-010 mm Hg)
  Log Koa (Koawin est  ): 15.925
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  163 
       Octanol/air (Koa) model:  2.07E+003 
   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 =  70.5720 E-12 cm3/molecule-sec
      Half-Life =     0.152 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.819 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    :  6.615E+004
      Log Koc:  4.820 

 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 = 2.117 (BCF = 131)
       log Kow used: 3.66 (estimated)

 Volatilization from Water:
    Henry LC:  1.33E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  7.78E+010  hours   (3.242E+009 days)
    Half-Life from Model Lake : 8.488E+011  hours   (3.537E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              17.21  percent
    Total biodegradation:        0.22  percent
    Total sludge adsorption:    17.00  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       0.00108         3.64         1000       
   Water     11.4            900          1000       
   Soil      87.4            1.8e+003     1000       
   Sediment  1.21            8.1e+003     0          
     Persistence Time: 1.85e+003 hr

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