ChemSpider 2D Image | {5-[(4-Chloro-3,5-dimethyl-1H-pyrazol-1-yl)methyl]-2-furyl}(4-morpholinyl)methanone | C15H18ClN3O3

{5-[(4-Chloro-3,5-dimethyl-1H-pyrazol-1-yl)methyl]-2-furyl}(4-morpholinyl)methanone

  • Molecular FormulaC15H18ClN3O3
  • Average mass323.775 Da
  • Monoisotopic mass323.103668 Da
  • ChemSpider ID3267630

More details:

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

{5-[(4-Chlor-3,5-dimethyl-1H-pyrazol-1-yl)methyl]-2-furyl}(4-morpholinyl)methanon [German] [ACD/IUPAC Name]
{5-[(4-Chloro-3,5-dimethyl-1H-pyrazol-1-yl)methyl]-2-furyl}(4-morpholinyl)methanone [ACD/IUPAC Name]
{5-[(4-Chloro-3,5-diméthyl-1H-pyrazol-1-yl)méthyl]-2-furyl}(4-morpholinyl)méthanone [French] [ACD/IUPAC Name]
{5-[(4-Chloro-3,5-dimethyl-1H-pyrazol-1-yl)methyl]-2-furyl}(morpholin-4-yl)methanone
Methanone, [5-[(4-chloro-3,5-dimethyl-1H-pyrazol-1-yl)methyl]-2-furanyl]-4-morpholinyl- [ACD/Index Name]
[5-(4-Chloro-3,5-dimethyl-pyrazol-1-ylmethyl)-furan-2-yl]-morpholin-4-yl-methanone
[5-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]furan-2-yl]-morpholin-4-ylmethanone
{5-[(4-chloro-3,5-dimethyl-1H-pyrazol-1-yl)methyl]furan-2-yl}(morpholin-4-yl)methanone
4-{5-[(4-chloro-3,5-dimethyl-1H-pyrazol-1-yl)methyl]-2-furoyl}morpholine
515121-45-6 [RN]
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.4±0.1 g/cm3
    Boiling Point: 519.2±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 79.2±3.0 kJ/mol
    Flash Point: 267.8±30.1 °C
    Index of Refraction: 1.631
    Molar Refractivity: 82.9±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 1.29
    ACD/LogD (pH 5.5): 1.72
    ACD/BCF (pH 5.5): 11.93
    ACD/KOC (pH 5.5): 205.24
    ACD/LogD (pH 7.4): 1.72
    ACD/BCF (pH 7.4): 11.93
    ACD/KOC (pH 7.4): 205.25
    Polar Surface Area: 61 Å2
    Polarizability: 32.8±0.5 10-24cm3
    Surface Tension: 48.8±7.0 dyne/cm
    Molar Volume: 232.7±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) =  1.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  436.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  182.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.46E-008  (Modified Grain method)
    Subcooled liquid VP: 1.09E-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):  444.8
       log Kow used: 1.52 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1825.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.77E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.356E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.52  (KowWin est)
  Log Kaw used:  -11.498  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.018
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3831
   Biowin2 (Non-Linear Model)     :   0.0396
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0645  (months      )
   Biowin4 (Primary Survey Model) :   3.2739  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0057
   Biowin6 (MITI Non-Linear Model):   0.0101
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8131
 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):  0.000145 Pa (1.09E-006 mm Hg)
  Log Koa (Koawin est  ): 13.018
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0206 
       Octanol/air (Koa) model:  2.56 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.427 
       Mackay model           :  0.623 
       Octanol/air (Koa) model:  0.995 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 184.7666 E-12 cm3/molecule-sec
      Half-Life =     0.058 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.695 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.525 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  363
      Log Koc:  2.560 

 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 = 0.473 (BCF = 2.972)
       log Kow used: 1.52 (estimated)

 Volatilization from Water:
    Henry LC:  7.77E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.356E+010  hours   (5.649E+008 days)
    Half-Life from Model Lake : 1.479E+011  hours   (6.163E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.98  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.89  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       1.41e-006       1.39         1000       
   Water     34.2            1.44e+003    1000       
   Soil      65.7            2.88e+003    1000       
   Sediment  0.0888          1.3e+004     0          
     Persistence Time: 1.5e+003 hr

    Click to predict properties on the Chemicalize site


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