ChemSpider 2D Image | 5-[(3,5-Dimethyl-4-nitro-1H-pyrazol-1-yl)methyl]-N-(4-pyridinylmethyl)-2-furamide | C17H17N5O4

5-[(3,5-Dimethyl-4-nitro-1H-pyrazol-1-yl)methyl]-N-(4-pyridinylmethyl)-2-furamide

  • Molecular FormulaC17H17N5O4
  • Average mass355.348 Da
  • Monoisotopic mass355.128052 Da
  • ChemSpider ID1028860

More details:

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

2-Furancarboxamide, 5-[(3,5-dimethyl-4-nitro-1H-pyrazol-1-yl)methyl]-N-(4-pyridinylmethyl)- [ACD/Index Name]
5-[(3,5-Dimethyl-4-nitro-1H-pyrazol-1-yl)methyl]-N-(4-pyridinylmethyl)-2-furamid [German] [ACD/IUPAC Name]
5-[(3,5-Dimethyl-4-nitro-1H-pyrazol-1-yl)methyl]-N-(4-pyridinylmethyl)-2-furamide [ACD/IUPAC Name]
5-[(3,5-Diméthyl-4-nitro-1H-pyrazol-1-yl)méthyl]-N-(4-pyridinylméthyl)-2-furamide [French] [ACD/IUPAC Name]
489408-38-0 [RN]
5-({4-nitro-3,5-dimethyl-1H-pyrazol-1-yl}methyl)-N-(4-pyridinylmethyl)-2-furamide
5-[(3,5-dimethyl-4-nitro-1H-pyrazol-1-yl)methyl]-N-(pyridin-4-ylmethyl)furan-2-carboxamide
5-[(3,5-dimethyl-4-nitro-1H-pyrazol-1-yl)methyl]-N-[(pyridin-4-yl)methyl]furan-2-carboxamide
5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-(pyridin-4-ylmethyl)furan-2-carboxamide
AC1LOKKB
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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: 608.2±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 90.4±3.0 kJ/mol
    Flash Point: 321.6±31.5 °C
    Index of Refraction: 1.665
    Molar Refractivity: 93.9±0.5 cm3
    #H bond acceptors: 9
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 1.47
    ACD/LogD (pH 5.5): 1.43
    ACD/BCF (pH 5.5): 6.35
    ACD/KOC (pH 5.5): 112.29
    ACD/LogD (pH 7.4): 1.66
    ACD/BCF (pH 7.4): 10.71
    ACD/KOC (pH 7.4): 189.52
    Polar Surface Area: 119 Å2
    Polarizability: 37.2±0.5 10-24cm3
    Surface Tension: 57.0±7.0 dyne/cm
    Molar Volume: 253.0±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) =  2.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  546.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  234.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.02E-011  (Modified Grain method)
    Subcooled liquid VP: 1.83E-009 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):  784.9
       log Kow used: 2.08 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2105.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.91E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.076E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.08  (KowWin est)
  Log Kaw used:  -15.925  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.005
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4383
   Biowin2 (Non-Linear Model)     :   0.0880
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8262  (months      )
   Biowin4 (Primary Survey Model) :   3.2763  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4187
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6356
 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):  2.44E-007 Pa (1.83E-009 mm Hg)
  Log Koa (Koawin est  ): 18.005
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  12.3 
       Octanol/air (Koa) model:  2.48E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 139.1940 E-12 cm3/molecule-sec
      Half-Life =     0.077 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.922 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.107E+004
      Log Koc:  4.324 

 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 = 0.900 (BCF = 7.949)
       log Kow used: 2.08 (estimated)

 Volatilization from Water:
    Henry LC:  2.91E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.793E+014  hours   (1.58E+013 days)
    Half-Life from Model Lake : 4.138E+015  hours   (1.724E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               2.33  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.23  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       1.52e-008       1.84         1000       
   Water     21.5            1.44e+003    1000       
   Soil      78.4            2.88e+003    1000       
   Sediment  0.0938          1.3e+004     0          
     Persistence Time: 1.97e+003 hr

    Click to predict properties on the Chemicalize site


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