ChemSpider 2D Image | VCHSR | C24H23Cl3N2

VCHSR

  • Molecular FormulaC24H23Cl3N2
  • Average mass445.812 Da
  • Monoisotopic mass444.092682 Da
  • ChemSpider ID21378331
  • Double-bond stereo - Double-bond stereo


More details:






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

1H-Pyrazole, 5-(4-chlorophenyl)-3-[(E)-2-cyclohexylethenyl]-1-(2,4-dichlorophenyl)-4-methyl- [ACD/Index Name]
5-(4-chlorophenyl)-3-((E)-2-cyclohexylethenyl)-1-(2,4-dichlorophenyl)-4-methyl-1H-pyrazole
5-(4-Chlorophenyl)-3-[(E)-2-cyclohexylvinyl]-1-(2,4-dichlorophenyl)-4-methyl-1H-pyrazole [ACD/IUPAC Name]
5-(4-Chlorophényl)-3-[(E)-2-cyclohexylvinyl]-1-(2,4-dichlorophényl)-4-méthyl-1H-pyrazole [French] [ACD/IUPAC Name]
5-(4-Chlorphenyl)-3-[(E)-2-cyclohexylvinyl]-1-(2,4-dichlorphenyl)-4-methyl-1H-pyrazol [German] [ACD/IUPAC Name]
VCHSR [Wiki]
5-(4-chlorophenyl)-3-[(E)-2-cyclohexylethenyl]-1-(2,4-dichlorophenyl)-4-methyl-1H-pyrazole
CHEMBL386832

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 564.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 81.6±3.0 kJ/mol
Flash Point: 295.0±30.1 °C
Index of Refraction: 1.630
Molar Refractivity: 123.6±0.5 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 9.92
ACD/LogD (pH 5.5): 8.07
ACD/BCF (pH 5.5): 800306.63
ACD/KOC (pH 5.5): 584952.19
ACD/LogD (pH 7.4): 8.07
ACD/BCF (pH 7.4): 800307.50
ACD/KOC (pH 7.4): 584952.81
Polar Surface Area: 18 Å2
Polarizability: 49.0±0.5 10-24cm3
Surface Tension: 44.1±7.0 dyne/cm
Molar Volume: 347.2±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) =  9.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  541.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  231.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.45E-011  (Modified Grain method)
    Subcooled liquid VP: 2.43E-009 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):  9.061e-006
       log Kow used: 9.65 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.838e-005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.76E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.387E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  9.65  (KowWin est)
  Log Kaw used:  -7.559  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.209
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0427
   Biowin2 (Non-Linear Model)     :   0.0002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5193  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6400  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3732
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.1182
 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):  3.24E-007 Pa (2.43E-009 mm Hg)
  Log Koa (Koawin est  ): 17.209
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.26 
       Octanol/air (Koa) model:  3.97E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 104.2146 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 111.8146 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.232 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.148 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     6.825000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     4.030 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     2.015 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.305E+007
      Log Koc:  7.116 

 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 = 1.177 (BCF = 15.05)
       log Kow used: 9.65 (estimated)

 Volatilization from Water:
    Henry LC:  6.76E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.829E+006  hours   (7.62E+004 days)
    Half-Life from Model Lake : 1.995E+007  hours   (8.312E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              94.04  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.26  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       0.0061          1.53         1000       
   Water     0.735           4.32e+003    1000       
   Soil      40.5            8.64e+003    1000       
   Sediment  58.8            3.89e+004    0          
     Persistence Time: 1.09e+004 hr




                    

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