ChemSpider 2D Image | 1-(5-Methyl-4-nitro-1H-pyrazol-3-yl)azepane | C10H16N4O2

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

  • Molecular FormulaC10H16N4O2
  • Average mass224.260 Da
  • Monoisotopic mass224.127319 Da
  • ChemSpider ID2141171

More details:

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

1-(5-Methyl-4-nitro-1H-pyrazol-3-yl)azepan [German] [ACD/IUPAC Name]
1-(5-Methyl-4-nitro-1H-pyrazol-3-yl)azepane [ACD/IUPAC Name]
1-(5-Méthyl-4-nitro-1H-pyrazol-3-yl)azépane [French] [ACD/IUPAC Name]
1H-Azepine, hexahydro-1-(5-methyl-4-nitro-1H-pyrazol-3-yl)- [ACD/Index Name]
1-(5-Methyl-4-nitro-2H-pyrazol-3-yl)-azepane
1-(5-METHYL-4-NITRO-2H-PYRAZOL-3-YL)AZEPANE
93691-56-6 [RN]

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

BAS 00614051 [DBID]
MLS000523687 [DBID]
SMR000122760 [DBID]
ZINC04060231 [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: 442.3±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 70.0±3.0 kJ/mol
    Flash Point: 221.3±28.7 °C
    Index of Refraction: 1.580
    Molar Refractivity: 59.6±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 3.58
    ACD/LogD (pH 5.5): 2.72
    ACD/BCF (pH 5.5): 68.25
    ACD/KOC (pH 5.5): 714.97
    ACD/LogD (pH 7.4): 2.72
    ACD/BCF (pH 7.4): 68.35
    ACD/KOC (pH 7.4): 716.01
    Polar Surface Area: 78 Å2
    Polarizability: 23.6±0.5 10-24cm3
    Surface Tension: 57.5±3.0 dyne/cm
    Molar Volume: 179.1±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) =  0.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  543.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  233.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.87E-014  (Modified Grain method)
    Subcooled liquid VP: 8.46E-012 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):  1.963e+004
       log Kow used: 0.25 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  22328 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.68E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.354E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.25  (KowWin est)
  Log Kaw used:  -17.403  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.653
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4897
   Biowin2 (Non-Linear Model)     :   0.1375
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3717  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1662  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1077
   Biowin6 (MITI Non-Linear Model):   0.0554
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7683
 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):  1.13E-009 Pa (8.46E-012 mm Hg)
  Log Koa (Koawin est  ): 17.653
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.66E+003 
       Octanol/air (Koa) model:  1.1E+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 =  63.1563 E-12 cm3/molecule-sec
      Half-Life =     0.169 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.032 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    :  532.6
      Log Koc:  2.726 

 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: 0.25 (estimated)

 Volatilization from Water:
    Henry LC:  9.68E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.078E+015  hours   (3.782E+014 days)
    Half-Life from Model Lake : 9.903E+016  hours   (4.126E+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       2.16e-007       4.07         1000       
   Water     45.3            900          1000       
   Soil      54.6            1.8e+003     1000       
   Sediment  0.0884          8.1e+003     0          
     Persistence Time: 988 hr

    Click to predict properties on the Chemicalize site


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