ChemSpider 2D Image | 1-[(5-Methyl-3,4-dinitro-1H-pyrazol-1-yl)acetyl]piperidine | C11H15N5O5

1-[(5-Methyl-3,4-dinitro-1H-pyrazol-1-yl)acetyl]piperidine

  • Molecular FormulaC11H15N5O5
  • Average mass297.267 Da
  • Monoisotopic mass297.107330 Da
  • ChemSpider ID492378

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

1-[(5-Methyl-3,4-dinitro-1H-pyrazol-1-yl)acetyl]piperidine
2-(5-Methyl-3,4-dinitro-1H-pyrazol-1-yl)-1-(1-piperidinyl)ethanon [German] [ACD/IUPAC Name]
2-(5-Methyl-3,4-dinitro-1H-pyrazol-1-yl)-1-(1-piperidinyl)ethanone [ACD/IUPAC Name]
2-(5-Méthyl-3,4-dinitro-1H-pyrazol-1-yl)-1-(1-pipéridinyl)éthanone [French] [ACD/IUPAC Name]
2-(5-methyl-3,4-dinitro-1H-pyrazol-1-yl)-1-(piperidin-1-yl)ethanone
2-(5-Methyl-3,4-dinitro-pyrazol-1-yl)-1-piperidin-1-yl-ethanone
Ethanone, 2-(5-methyl-3,4-dinitro-1H-pyrazol-1-yl)-1-(1-piperidinyl)- [ACD/Index Name]
2-(5-methyl-3,4-dinitropyrazol-1-yl)-1-piperidin-1-ylethanone
2-(5-methyl-3,4-dinitropyrazolyl)-1-piperidylethan-1-one
345950-83-6 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 00398081 [DBID]
MLS000566549 [DBID]
SMR000174838 [DBID]
ZINC04311637 [DBID]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 543.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 82.2±3.0 kJ/mol
Flash Point: 282.5±30.1 °C
Index of Refraction: 1.689
Molar Refractivity: 71.1±0.5 cm3
#H bond acceptors: 10
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 1.61
ACD/LogD (pH 5.5): 0.97
ACD/BCF (pH 5.5): 3.20
ACD/KOC (pH 5.5): 79.96
ACD/LogD (pH 7.4): 0.97
ACD/BCF (pH 7.4): 3.20
ACD/KOC (pH 7.4): 79.96
Polar Surface Area: 130 Å2
Polarizability: 28.2±0.5 10-24cm3
Surface Tension: 74.3±7.0 dyne/cm
Molar Volume: 186.2±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) =  1.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  450.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  189.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.36E-009  (Modified Grain method)
    Subcooled liquid VP: 4.91E-007 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):  298.5
       log Kow used: 1.45 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9587.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.02E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.227E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.45  (KowWin est)
  Log Kaw used:  -13.380  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.830
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2608
   Biowin2 (Non-Linear Model)     :   0.0492
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0740  (months      )
   Biowin4 (Primary Survey Model) :   3.3390  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2313
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1058
 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):  6.55E-005 Pa (4.91E-007 mm Hg)
  Log Koa (Koawin est  ): 14.830
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0458 
       Octanol/air (Koa) model:  166 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.623 
       Mackay model           :  0.786 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  65.4960 E-12 cm3/molecule-sec
      Half-Life =     0.163 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.960 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.705 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  404.3
      Log Koc:  2.607 

 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 = 0.418 (BCF = 2.618)
       log Kow used: 1.45 (estimated)

 Volatilization from Water:
    Henry LC:  1.02E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.897E+011  hours   (4.124E+010 days)
    Half-Life from Model Lake :  1.08E+013  hours   (4.498E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               1.96  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.87  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       3.12e-008       3.92         1000       
   Water     35.7            1.44e+003    1000       
   Soil      64.2            2.88e+003    1000       
   Sediment  0.0892          1.3e+004     0          
     Persistence Time: 1.46e+003 hr

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