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ChemSpider 2D Image | 3-(4-chloro-3,5-dimethylpyrazol-1-yl)-1-(4-chlorophenyl)propan-1-one | C14H14Cl2N2O

3-(4-chloro-3,5-dimethylpyrazol-1-yl)-1-(4-chlorophenyl)propan-1-one

  • Molecular FormulaC14H14Cl2N2O
  • Average mass297.180 Da
  • Monoisotopic mass296.048309 Da
  • ChemSpider ID12517818

More details:

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

1006447-63-7 [RN]
1-Propanone, 3-(4-chloro-3,5-dimethyl-1H-pyrazol-1-yl)-1-(4-chlorophenyl)- [ACD/Index Name]
3-(4-Chlor-3,5-dimethyl-1H-pyrazol-1-yl)-1-(4-chlorphenyl)-1-propanon [German] [ACD/IUPAC Name]
3-(4-Chloro-3,5-dimethyl-1H-pyrazol-1-yl)-1-(4-chlorophenyl)-1-propanone [ACD/IUPAC Name]
3-(4-Chloro-3,5-diméthyl-1H-pyrazol-1-yl)-1-(4-chlorophényl)-1-propanone [French] [ACD/IUPAC Name]
3-(4-chloro-3,5-dimethyl-1H-pyrazol-1-yl)-1-(4-chlorophenyl)propan-1-one
3-(4-chloro-3,5-dimethylpyrazol-1-yl)-1-(4-chlorophenyl)propan-1-one
3-(4-chloro-3,5-dimethylpyrazolyl)-1-(4-chlorophenyl)propan-1-one
AG-B-93633
AGN-PC-02GBEP
More...

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 447.3±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 70.6±3.0 kJ/mol
    Flash Point: 224.3±28.7 °C
    Index of Refraction: 1.598
    Molar Refractivity: 78.7±0.5 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 4.40
    ACD/LogD (pH 5.5): 4.27
    ACD/BCF (pH 5.5): 1038.64
    ACD/KOC (pH 5.5): 5020.90
    ACD/LogD (pH 7.4): 4.27
    ACD/BCF (pH 7.4): 1038.67
    ACD/KOC (pH 7.4): 5021.04
    Polar Surface Area: 35 Å2
    Polarizability: 31.2±0.5 10-24cm3
    Surface Tension: 42.1±7.0 dyne/cm
    Molar Volume: 230.7±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) =  4.32

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  384.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  149.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.04E-006  (Modified Grain method)
    Subcooled liquid VP: 1.93E-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):  2.599
       log Kow used: 4.32 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10.97 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.31E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.565E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.32  (KowWin est)
  Log Kaw used:  -6.420  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.740
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3574
   Biowin2 (Non-Linear Model)     :   0.0105
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9570  (months      )
   Biowin4 (Primary Survey Model) :   2.9290  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1727
   Biowin6 (MITI Non-Linear Model):   0.0240
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4336
 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):  0.00257 Pa (1.93E-005 mm Hg)
  Log Koa (Koawin est  ): 10.740
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00117 
       Octanol/air (Koa) model:  0.0135 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0404 
       Mackay model           :  0.0853 
       Octanol/air (Koa) model:  0.519 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  42.0266 E-12 cm3/molecule-sec
      Half-Life =     0.255 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.054 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0629 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1545
      Log Koc:  3.189 

 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 = 1.788 (BCF = 61.34)
       log Kow used: 4.32 (estimated)

 Volatilization from Water:
    Henry LC:  9.31E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.084E+005  hours   (4517 days)
    Half-Life from Model Lake : 1.183E+006  hours   (4.929E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              46.35  percent
    Total biodegradation:        0.45  percent
    Total sludge adsorption:    45.90  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       0.0338          6.11         1000       
   Water     9.02            1.44e+003    1000       
   Soil      85.1            2.88e+003    1000       
   Sediment  5.84            1.3e+004     0          
     Persistence Time: 2.6e+003 hr

    Click to predict properties on the Chemicalize site


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