ChemSpider 2D Image | NITRODENAFIL | C17H19N5O4

NITRODENAFIL

  • Molecular FormulaC17H19N5O4
  • Average mass357.364 Da
  • Monoisotopic mass357.143707 Da
  • ChemSpider ID13626476

More details:

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

147676-99-1 [RN]
5-(2-Ethoxy-5-nitrophenyl)-1-methyl-3-propyl-1,4-dihydro-7H-pyrazolo[4,3-d]pyrimidin-7-on [German] [ACD/IUPAC Name]
5-(2-Ethoxy-5-nitrophenyl)-1-methyl-3-propyl-1,4-dihydro-7H-pyrazolo[4,3-d]pyrimidin-7-one [ACD/IUPAC Name]
5-(2-Éthoxy-5-nitrophényl)-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-nitrophenyl)-1,4-dihydro-1-methyl-3-propyl- [ACD/Index Name]
NITRODENAFIL
5-(2-Ethoxy-5-nitrophenyl)-1,6-dihydro-1-Methyl-3-propyl-7H-pyrazolo[4,3-d]pyriMidin-7-one
5-(2-ethoxy-5-nitrophenyl)-1-methyl-3-propyl-4H-pyrazolo[4,3-d]pyrimidin-7-one
5-(2-ethoxy-5-nitrophenyl)-1-methyl-3-propyl-6H-pyrazolo[4,3-d]pyrimidin-7-one

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

5P17UA8F92 [DBID]
UNII:5P17UA8F92 [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: 579.7±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 86.7±3.0 kJ/mol
    Flash Point: 304.4±32.9 °C
    Index of Refraction: 1.666
    Molar Refractivity: 93.7±0.5 cm3
    #H bond acceptors: 9
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 2.28
    ACD/LogD (pH 5.5): 2.45
    ACD/BCF (pH 5.5): 42.90
    ACD/KOC (pH 5.5): 513.01
    ACD/LogD (pH 7.4): 2.45
    ACD/BCF (pH 7.4): 42.90
    ACD/KOC (pH 7.4): 513.01
    Polar Surface Area: 114 Å2
    Polarizability: 37.1±0.5 10-24cm3
    Surface Tension: 55.3±7.0 dyne/cm
    Molar Volume: 252.1±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) =  3.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  625.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  271.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.1E-014  (Modified Grain method)
    Subcooled liquid VP: 1.58E-011 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):  1.736
       log Kow used: 3.65 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  40.173 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.60E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.397E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.65  (KowWin est)
  Log Kaw used:  -13.973  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.623
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6691
   Biowin2 (Non-Linear Model)     :   0.7195
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0527  (months      )
   Biowin4 (Primary Survey Model) :   3.4378  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1477
   Biowin6 (MITI Non-Linear Model):   0.0011
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3627
 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):  2.11E-009 Pa (1.58E-011 mm Hg)
  Log Koa (Koawin est  ): 17.623
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.42E+003 
       Octanol/air (Koa) model:  1.03E+005 
   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 =  53.4985 E-12 cm3/molecule-sec
      Half-Life =     0.200 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.399 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    :  4813
      Log Koc:  3.682 

 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 = 2.111 (BCF = 129.2)
       log Kow used: 3.65 (estimated)

 Volatilization from Water:
    Henry LC:  2.6E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.257E+012  hours   (1.774E+011 days)
    Half-Life from Model Lake : 4.644E+013  hours   (1.935E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              16.92  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    16.70  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       0.000132        4.8          1000       
   Water     8.96            1.44e+003    1000       
   Soil      89.9            2.88e+003    1000       
   Sediment  1.13            1.3e+004     0          
     Persistence Time: 2.86e+003 hr

    Click to predict properties on the Chemicalize site


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