ChemSpider 2D Image | 1-[3,5-Dimethyl-1-(4-morpholinylcarbonyl)-1H-pyrazol-4-yl]ethanone | C12H17N3O3

1-[3,5-Dimethyl-1-(4-morpholinylcarbonyl)-1H-pyrazol-4-yl]ethanone

  • Molecular FormulaC12H17N3O3
  • Average mass251.282 Da
  • Monoisotopic mass251.126984 Da
  • ChemSpider ID2201519

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

1-[3,5-Dimethyl-1-(4-morpholinylcarbonyl)-1H-pyrazol-4-yl]ethanon [German] [ACD/IUPAC Name]
1-[3,5-Dimethyl-1-(4-morpholinylcarbonyl)-1H-pyrazol-4-yl]ethanone [ACD/IUPAC Name]
1-[3,5-Diméthyl-1-(4-morpholinylcarbonyl)-1H-pyrazol-4-yl]éthanone [French] [ACD/IUPAC Name]
1-[3,5-dimethyl-1-(morpholin-4-ylcarbonyl)-1H-pyrazol-4-yl]ethanone
1-[3,5-Dimethyl-1-(morpholine-4-carbonyl)-1H-pyrazol-4-yl]-ethanone
Ethanone, 1-[3,5-dimethyl-1-(4-morpholinylcarbonyl)-1H-pyrazol-4-yl]- [ACD/Index Name]
1-(3,5-dimethyl-1-(morpholine-4-carbonyl)-1h-pyrazol-4-yl)ethan-1-one
1-(3,5-dimethyl-1-(morpholine-4-carbonyl)-1H-pyrazol-4-yl)ethanone
1-[3,5-dimethyl-1-(morpholine-4-carbonyl)-1H-pyrazol-4-yl]ethan-1-one
1-[3,5-dimethyl-1-(morpholine-4-carbonyl)pyrazol-4-yl]ethanone
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 04999521 [DBID]
EU-0014900 [DBID]
MLS000113570 [DBID]
SMR000109467 [DBID]
ZINC04112057 [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: 422.9±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 67.7±3.0 kJ/mol
    Flash Point: 209.5±31.5 °C
    Index of Refraction: 1.600
    Molar Refractivity: 66.3±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: -0.64
    ACD/LogD (pH 5.5): 0.10
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 27.11
    ACD/LogD (pH 7.4): 0.10
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 27.11
    Polar Surface Area: 64 Å2
    Polarizability: 26.3±0.5 10-24cm3
    Surface Tension: 46.0±7.0 dyne/cm
    Molar Volume: 193.6±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) =  0.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  387.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  157.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.21E-007  (Modified Grain method)
    Subcooled liquid VP: 1.66E-005 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):  8383
       log Kow used: 0.52 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.75E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.844E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.52  (KowWin est)
  Log Kaw used:  -11.949  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.469
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3967
   Biowin2 (Non-Linear Model)     :   0.0360
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4630  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3162  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2460
   Biowin6 (MITI Non-Linear Model):   0.0815
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1162
 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):  0.00221 Pa (1.66E-005 mm Hg)
  Log Koa (Koawin est  ): 12.469
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00136 
       Octanol/air (Koa) model:  0.723 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0467 
       Mackay model           :  0.0978 
       Octanol/air (Koa) model:  0.983 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  92.1954 E-12 cm3/molecule-sec
      Half-Life =     0.116 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.392 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0722 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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: 0.52 (estimated)

 Volatilization from Water:
    Henry LC:  2.75E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.375E+010  hours   (1.406E+009 days)
    Half-Life from Model Lake : 3.682E+011  hours   (1.534E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       3.97e-007       2.78         1000       
   Water     44.3            900          1000       
   Soil      55.6            1.8e+003     1000       
   Sediment  0.0878          8.1e+003     0          
     Persistence Time: 1e+003 hr

    Click to predict properties on the Chemicalize site


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