ChemSpider 2D Image | 1-(1-{3-[4-(4-Chlorobenzoyl)phenoxy]-2-hydroxypropyl}-3,5-dimethyl-1H-pyrazol-4-yl)ethanone | C23H23ClN2O4

1-(1-{3-[4-(4-Chlorobenzoyl)phenoxy]-2-hydroxypropyl}-3,5-dimethyl-1H-pyrazol-4-yl)ethanone

  • Molecular FormulaC23H23ClN2O4
  • Average mass426.893 Da
  • Monoisotopic mass426.134644 Da
  • ChemSpider ID2219843

More details:

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

1-(1-{3-[4-(4-Chlorbenzoyl)phenoxy]-2-hydroxypropyl}-3,5-dimethyl-1H-pyrazol-4-yl)ethanon [German] [ACD/IUPAC Name]
1-(1-{3-[4-(4-Chlorobenzoyl)phenoxy]-2-hydroxypropyl}-3,5-dimethyl-1H-pyrazol-4-yl)ethanone [ACD/IUPAC Name]
1-(1-{3-[4-(4-Chlorobenzoyl)phénoxy]-2-hydroxypropyl}-3,5-diméthyl-1H-pyrazol-4-yl)éthanone [French] [ACD/IUPAC Name]
Ethanone, 1-[1-[3-[4-(4-chlorobenzoyl)phenoxy]-2-hydroxypropyl]-3,5-dimethyl-1H-pyrazol-4-yl]- [ACD/Index Name]
1-(1-(3-(4-(4-chlorobenzoyl)phenoxy)-2-hydroxypropyl)-3,5-dimethyl-1H-pyrazol-4-yl)ethanone
1-(1-{3-[4-(4-chlorobenzoyl)phenoxy]-2-hydroxypropyl}-3,5-dimethyl-1H-pyrazol-4-yl)ethan-1-one
890643-87-5 [RN]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 635.4±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 98.7±3.0 kJ/mol
Flash Point: 338.1±31.5 °C
Index of Refraction: 1.603
Molar Refractivity: 115.9±0.5 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 4.18
ACD/LogD (pH 5.5): 3.89
ACD/BCF (pH 5.5): 530.66
ACD/KOC (pH 5.5): 3104.72
ACD/LogD (pH 7.4): 3.89
ACD/BCF (pH 7.4): 530.66
ACD/KOC (pH 7.4): 3104.75
Polar Surface Area: 81 Å2
Polarizability: 45.9±0.5 10-24cm3
Surface Tension: 45.0±7.0 dyne/cm
Molar Volume: 337.6±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) =  3.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  552.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  237.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.3E-014  (Modified Grain method)
    Subcooled liquid VP: 4.49E-012 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):  1.042
       log Kow used: 3.87 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  45.515 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.30E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.240E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.86  (KowWin est)
  Log Kaw used:  -15.275  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.135
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7755
   Biowin2 (Non-Linear Model)     :   0.1893
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9564  (months      )
   Biowin4 (Primary Survey Model) :   3.0915  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2374
   Biowin6 (MITI Non-Linear Model):   0.0248
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7396
 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):  5.99E-010 Pa (4.49E-012 mm Hg)
  Log Koa (Koawin est  ): 19.135
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.01E+003 
       Octanol/air (Koa) model:  3.35E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  75.7965 E-12 cm3/molecule-sec
      Half-Life =     0.141 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.693 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  381.2
      Log Koc:  2.581 

 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 = 0.786 (BCF = 6.11)
       log Kow used: 3.87 (estimated)

 Volatilization from Water:
    Henry LC:  1.3E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.305E+013  hours   (3.877E+012 days)
    Half-Life from Model Lake : 1.015E+015  hours   (4.23E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              24.11  percent
    Total biodegradation:        0.27  percent
    Total sludge adsorption:    23.83  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       1.91e-005       3.39         1000       
   Water     8.67            1.44e+003    1000       
   Soil      89.5            2.88e+003    1000       
   Sediment  1.84            1.3e+004     0          
     Persistence Time: 2.9e+003 hr

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