ChemSpider 2D Image | (4-Bromo-1-methyl-1H-pyrazol-5-yl)(2,6-dimethyl-4-morpholinyl)methanone | C11H16BrN3O2

(4-Bromo-1-methyl-1H-pyrazol-5-yl)(2,6-dimethyl-4-morpholinyl)methanone

  • Molecular FormulaC11H16BrN3O2
  • Average mass302.168 Da
  • Monoisotopic mass301.042572 Da
  • ChemSpider ID3592833

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

(4-Brom-1-methyl-1H-pyrazol-5-yl)(2,6-dimethyl-4-morpholinyl)methanon [German] [ACD/IUPAC Name]
(4-Bromo-1-methyl-1H-pyrazol-5-yl)(2,6-dimethyl-4-morpholinyl)methanone [ACD/IUPAC Name]
(4-Bromo-1-méthyl-1H-pyrazol-5-yl)(2,6-diméthyl-4-morpholinyl)méthanone [French] [ACD/IUPAC Name]
Methanone, (4-bromo-1-methyl-1H-pyrazol-5-yl)(2,6-dimethyl-4-morpholinyl)- [ACD/Index Name]
(4-bromo-1-methyl-1H-pyrazol-5-yl)(2,6-dimethylmorpholin-4-yl)methanone
(4-Bromo-2-methyl-2H-pyrazol-3-yl)-(2,6-dimethyl-morpholin-4-yl)-methanone
(4-bromo-2-methylpyrazol-3-yl)-(2,6-dimethylmorpholin-4-yl)methanone
(4-bromo-2-methylpyrazol-3-yl)-[(2S,6R)-2,6-dimethylmorpholin-4-yl]methanone
2,6-dimethylmorpholin-4-yl 4-bromo-1-methylpyrazol-5-yl ketone
4-[(4-bromo-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

MLS000702749 [DBID]
SMR000227218 [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: 435.5±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 69.2±3.0 kJ/mol
    Flash Point: 217.2±28.7 °C
    Index of Refraction: 1.627
    Molar Refractivity: 68.3±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: -0.67
    ACD/LogD (pH 5.5): 0.70
    ACD/BCF (pH 5.5): 2.00
    ACD/KOC (pH 5.5): 57.14
    ACD/LogD (pH 7.4): 0.70
    ACD/BCF (pH 7.4): 2.00
    ACD/KOC (pH 7.4): 57.14
    Polar Surface Area: 47 Å2
    Polarizability: 27.1±0.5 10-24cm3
    Surface Tension: 46.5±7.0 dyne/cm
    Molar Volume: 192.7±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) =  1.32

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  377.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  148.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.62E-006  (Modified Grain method)
    Subcooled liquid VP: 2.93E-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):  885.3
       log Kow used: 1.32 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  36502 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.51E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.275E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.32  (KowWin est)
  Log Kaw used:  -10.513  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.833
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3561
   Biowin2 (Non-Linear Model)     :   0.0242
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3325  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4540  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1818
   Biowin6 (MITI Non-Linear Model):   0.0286
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4843
 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):  0.00391 Pa (2.93E-005 mm Hg)
  Log Koa (Koawin est  ): 11.833
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000768 
       Octanol/air (Koa) model:  0.167 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.027 
       Mackay model           :  0.0579 
       Octanol/air (Koa) model:  0.93 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  74.6612 E-12 cm3/molecule-sec
      Half-Life =     0.143 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.719 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0424 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  15.56
      Log Koc:  1.192 

 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 = 0.318 (BCF = 2.081)
       log Kow used: 1.32 (estimated)

 Volatilization from Water:
    Henry LC:  7.51E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.355E+009  hours   (5.647E+007 days)
    Half-Life from Model Lake : 1.478E+010  hours   (6.16E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.93  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.84  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       9.37e-006       3.44         1000       
   Water     36.2            900          1000       
   Soil      63.8            1.8e+003     1000       
   Sediment  0.0839          8.1e+003     0          
     Persistence Time: 1.13e+003 hr

    Click to predict properties on the Chemicalize site


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