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ChemSpider 2D Image | 1-(5-Methyl-4-nitro-1H-pyrazol-3-yl)piperidine | C9H14N4O2

1-(5-Methyl-4-nitro-1H-pyrazol-3-yl)piperidine

  • Molecular FormulaC9H14N4O2
  • Average mass210.233 Da
  • Monoisotopic mass210.111679 Da
  • ChemSpider ID2107171

More details:

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

1-(5-Methyl-4-nitro-1H-pyrazol-3-yl)piperidin [German] [ACD/IUPAC Name]
1-(5-Methyl-4-nitro-1H-pyrazol-3-yl)piperidine [ACD/IUPAC Name]
1-(5-Méthyl-4-nitro-1H-pyrazol-3-yl)pipéridine [French] [ACD/IUPAC Name]
Piperidine, 1-(5-methyl-4-nitro-1H-pyrazol-3-yl)- [ACD/Index Name]
1-(5-Methyl-4-nitro-2H-pyrazol-3-yl)-piperidine
1-(5-METHYL-4-NITRO-2H-PYRAZOL-3-YL)PIPERIDINE
3-methyl-4-nitro-5-piperidylpyrazole
53960-82-0 [RN]
5740-03-4 [RN]

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

A1052/0049333 [DBID]
BAS 00614050 [DBID]
BIM-0029945.P001 [DBID]
CBMicro_029873 [DBID]
MLS000523668 [DBID]
SMR000122741 [DBID]
ZINC03832495 [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: 433.9±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 69.0±3.0 kJ/mol
    Flash Point: 216.2±28.7 °C
    Index of Refraction: 1.597
    Molar Refractivity: 55.0±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 3.01
    ACD/LogD (pH 5.5): 2.52
    ACD/BCF (pH 5.5): 48.49
    ACD/KOC (pH 5.5): 559.80
    ACD/LogD (pH 7.4): 2.52
    ACD/BCF (pH 7.4): 48.56
    ACD/KOC (pH 7.4): 560.62
    Polar Surface Area: 78 Å2
    Polarizability: 21.8±0.5 10-24cm3
    Surface Tension: 62.1±3.0 dyne/cm
    Molar Volume: 161.4±3.0 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) =  -0.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  531.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  227.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.42E-013  (Modified Grain method)
    Subcooled liquid VP: 2.09E-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):  6.115e+004
       log Kow used: -0.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  44850 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.29E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.455E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.24  (KowWin est)
  Log Kaw used:  -17.526  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.286
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4964
   Biowin2 (Non-Linear Model)     :   0.1629
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4027  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1864  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1297
   Biowin6 (MITI Non-Linear Model):   0.0649
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6483
 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):  2.79E-009 Pa (2.09E-011 mm Hg)
  Log Koa (Koawin est  ): 17.286
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.08E+003 
       Octanol/air (Koa) model:  4.74E+004 
   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 =  61.7432 E-12 cm3/molecule-sec
      Half-Life =     0.173 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.079 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    :  288.8
      Log Koc:  2.461 

 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 = 0.500 (BCF = 3.162)
       log Kow used: -0.24 (estimated)

 Volatilization from Water:
    Henry LC:  7.29E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.167E+016  hours   (4.864E+014 days)
    Half-Life from Model Lake : 1.273E+017  hours   (5.306E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       6.47e-008       4.16         1000       
   Water     46.1            900          1000       
   Soil      53.8            1.8e+003     1000       
   Sediment  0.0889          8.1e+003     0          
     Persistence Time: 978 hr

    Click to predict properties on the Chemicalize site


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