ChemSpider 2D Image | 1-(4-Chloro-3,5-dimethyl-1H-pyrazol-1-yl)-2-(3,5-dimethylphenoxy)ethanone | C15H17ClN2O2

1-(4-Chloro-3,5-dimethyl-1H-pyrazol-1-yl)-2-(3,5-dimethylphenoxy)ethanone

  • Molecular FormulaC15H17ClN2O2
  • Average mass292.761 Da
  • Monoisotopic mass292.097870 Da
  • ChemSpider ID790648

More details:

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

1-(4-Chlor-3,5-dimethyl-1H-pyrazol-1-yl)-2-(3,5-dimethylphenoxy)ethanon [German] [ACD/IUPAC Name]
1-(4-Chloro-3,5-dimethyl-1H-pyrazol-1-yl)-2-(3,5-dimethylphenoxy)ethanone [ACD/IUPAC Name]
1-(4-Chloro-3,5-diméthyl-1H-pyrazol-1-yl)-2-(3,5-diméthylphénoxy)éthanone [French] [ACD/IUPAC Name]
Ethanone, 1-(4-chloro-3,5-dimethyl-1H-pyrazol-1-yl)-2-(3,5-dimethylphenoxy)- [ACD/Index Name]
1-(4-chloro-3,5-dimethylpyrazol-1-yl)-2-(3,5-dimethylphenoxy)ethanone
1-(4-Chloro-3,5-dimethyl-pyrazol-1-yl)-2-(3,5-dimethyl-phenoxy)-ethanone
34701-98-9 [RN]
489409-06-5 [RN]
4-chloro-1-[(3,5-dimethylphenoxy)acetyl]-3,5-dimethyl-1H-pyrazole
AC1LIGE9
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-968/12713254 [DBID]
ZINC00483947 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.2±0.1 g/cm3
    Boiling Point: 454.1±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 71.4±3.0 kJ/mol
    Flash Point: 228.4±31.5 °C
    Index of Refraction: 1.572
    Molar Refractivity: 79.7±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 4.59
    ACD/LogD (pH 5.5): 3.95
    ACD/BCF (pH 5.5): 595.95
    ACD/KOC (pH 5.5): 3373.61
    ACD/LogD (pH 7.4): 3.95
    ACD/BCF (pH 7.4): 595.95
    ACD/KOC (pH 7.4): 3373.61
    Polar Surface Area: 44 Å2
    Polarizability: 31.6±0.5 10-24cm3
    Surface Tension: 38.0±7.0 dyne/cm
    Molar Volume: 242.2±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) =  4.46

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  389.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  155.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.86E-007  (Modified Grain method)
    Subcooled liquid VP: 1.47E-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):  2.083
       log Kow used: 4.46 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  25.696 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.60E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.269E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.46  (KowWin est)
  Log Kaw used:  -5.640  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.100
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7763
   Biowin2 (Non-Linear Model)     :   0.8010
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9881  (months      )
   Biowin4 (Primary Survey Model) :   3.0630  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2825
   Biowin6 (MITI Non-Linear Model):   0.0571
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1356
 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):  0.00196 Pa (1.47E-005 mm Hg)
  Log Koa (Koawin est  ): 10.100
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00153 
       Octanol/air (Koa) model:  0.00309 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0524 
       Mackay model           :  0.109 
       Octanol/air (Koa) model:  0.198 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 187.3718 E-12 cm3/molecule-sec
      Half-Life =     0.057 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.685 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0807 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  635
      Log Koc:  2.803 

 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 = 2.738 (BCF = 546.4)
       log Kow used: 4.46 (estimated)

 Volatilization from Water:
    Henry LC:  5.6E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.789E+004  hours   (745.5 days)
    Half-Life from Model Lake : 1.953E+005  hours   (8138 days)

 Removal In Wastewater Treatment:
    Total removal:              53.91  percent
    Total biodegradation:        0.51  percent
    Total sludge adsorption:    53.40  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       0.0314          1.37         1000       
   Water     11.5            1.44e+003    1000       
   Soil      78.1            2.88e+003    1000       
   Sediment  10.4            1.3e+004     0          
     Persistence Time: 1.89e+003 hr

    Click to predict properties on the Chemicalize site


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