ChemSpider 2D Image | (2,6-Dimethyl-4-morpholinyl)(1-methyl-4-nitro-1H-pyrazol-5-yl)methanone | C11H16N4O4

(2,6-Dimethyl-4-morpholinyl)(1-methyl-4-nitro-1H-pyrazol-5-yl)methanone

  • Molecular FormulaC11H16N4O4
  • Average mass268.269 Da
  • Monoisotopic mass268.117157 Da
  • ChemSpider ID3326297

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

(2,6-Dimethyl-4-morpholinyl)(1-methyl-4-nitro-1H-pyrazol-5-yl)methanon [German] [ACD/IUPAC Name]
(2,6-Dimethyl-4-morpholinyl)(1-methyl-4-nitro-1H-pyrazol-5-yl)methanone [ACD/IUPAC Name]
(2,6-Diméthyl-4-morpholinyl)(1-méthyl-4-nitro-1H-pyrazol-5-yl)méthanone [French] [ACD/IUPAC Name]
(2,6-Dimethylmorpholin-4-yl)(1-methyl-4-nitro-1H-pyrazol-5-yl)methanone
Methanone, (2,6-dimethyl-4-morpholinyl)(1-methyl-4-nitro-1H-pyrazol-5-yl)- [ACD/Index Name]
(2,6-Dimethyl-morpholin-4-yl)-(2-methyl-4-nitro-2H-pyrazol-3-yl)-methanone
(2,6-dimethylmorpholin-4-yl)-(2-methyl-4-nitropyrazol-3-yl)methanone
[(2R,6S)-2,6-dimethylmorpholin-4-yl]-(2-methyl-4-nitropyrazol-3-yl)methanone
2,6-dimethylmorpholin-4-yl 1-methyl-4-nitropyrazol-5-yl ketone
4-({4-nitro-1-methyl-1H-pyrazol-5-yl}carbonyl)-2,6-dimethylmorpholine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-968/41925079 [DBID]
MLS000545935 [DBID]
SMR000160293 [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: 466.6±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 72.8±3.0 kJ/mol
    Flash Point: 236.0±28.7 °C
    Index of Refraction: 1.635
    Molar Refractivity: 66.5±0.5 cm3
    #H bond acceptors: 8
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: -1.33
    ACD/LogD (pH 5.5): -0.38
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 14.81
    ACD/LogD (pH 7.4): -0.38
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 14.81
    Polar Surface Area: 93 Å2
    Polarizability: 26.3±0.5 10-24cm3
    Surface Tension: 55.0±7.0 dyne/cm
    Molar Volume: 185.6±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) =  0.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  402.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  166.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.51E-007  (Modified Grain method)
    Subcooled liquid VP: 7.29E-006 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):  228
       log Kow used: 0.25 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  76785 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.44E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.886E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.25  (KowWin est)
  Log Kaw used:  -12.517  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.767
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1776
   Biowin2 (Non-Linear Model)     :   0.0172
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3738  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5480  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0717
   Biowin6 (MITI Non-Linear Model):   0.0016
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6984
 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):  0.000972 Pa (7.29E-006 mm Hg)
  Log Koa (Koawin est  ): 12.767
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00309 
       Octanol/air (Koa) model:  1.44 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.1 
       Mackay model           :  0.198 
       Octanol/air (Koa) model:  0.991 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  56.8700 E-12 cm3/molecule-sec
      Half-Life =     0.188 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.257 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.149 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  11.08
      Log Koc:  1.045 

 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:  7.44E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.289E+011  hours   (5.371E+009 days)
    Half-Life from Model Lake : 1.406E+012  hours   (5.859E+010 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       1.17e-007       4.51         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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