Found 80 results

Search term: MF = 'C_{19}H_{12}Cl_{2}F_{3}N_{3}O_{2}S'
ChemSpider 2D Image | (2-Chlorophenyl){[(E)-({5-[(4-chlorophenyl)sulfanyl]-1-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl}methylene)amino]oxy}methanone | C19H12Cl2F3N3O2S

(2-Chlorophenyl){[(E)-({5-[(4-chlorophenyl)sulfanyl]-1-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl}methylene)amino]oxy}methanone

  • Molecular FormulaC19H12Cl2F3N3O2S
  • Average mass474.284 Da
  • Monoisotopic mass472.997925 Da
  • ChemSpider ID7931114

  • Double-bond stereo - Double-bond stereo

More details:

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

(2-Chlorophenyl){[(E)-({5-[(4-chlorophenyl)sulfanyl]-1-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl}methylene)amino]oxy}methanone [ACD/IUPAC Name]
(2-Chlorophényl){[(E)-({5-[(4-chlorophényl)sulfanyl]-1-méthyl-3-(trifluorométhyl)-1H-pyrazol-4-yl}méthylène)amino]oxy}méthanone [French] [ACD/IUPAC Name]
(2-Chlorphenyl){[(E)-({5-[(4-chlorphenyl)sulfanyl]-1-methyl-3-(trifluormethyl)-1H-pyrazol-4-yl}methylen)amino]oxy}methanon [German] [ACD/IUPAC Name]
1H-Pyrazole-4-carboxaldehyde, 5-[(4-chlorophenyl)thio]-1-methyl-3-(trifluoromethyl)-, O-(2-chlorobenzoyl)oxime [ACD/Index Name]
(E)-({5-[(4-chlorophenyl)sulfanyl]-1-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl}methylidene)amino 2-chlorobenzoate
321533-89-5 [RN]
4-((((2-CHLOROBENZOYL)OXY)IMINO)METHYL)-5-((4-CHLOROPHENYL)SULFANYL)-1-METHYL-3-(TRIFLUOROMETHYL)-1H-PYRAZOLE
4-({[(2-chlorobenzoyl)oxy]imino}methyl)-5-[(4-chlorophenyl)sulfanyl]-1-methyl-3-(trifluoromethyl)-1H-pyrazole
MFCD00140827 [MDL number]
N-[(2-chlorobenzoyl)oxy]-N-{[5-[(4-chlorophenyl)sulfanyl]-1-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]methylene}amine

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 564.2±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 84.8±3.0 kJ/mol
    Flash Point: 295.0±32.9 °C
    Index of Refraction: 1.608
    Molar Refractivity: 111.7±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 1
    ACD/LogP: 7.62
    ACD/LogD (pH 5.5): 6.32
    ACD/BCF (pH 5.5): 37675.48
    ACD/KOC (pH 5.5): 65633.61
    ACD/LogD (pH 7.4): 6.32
    ACD/BCF (pH 7.4): 37675.48
    ACD/KOC (pH 7.4): 65633.61
    Polar Surface Area: 82 Å2
    Polarizability: 44.3±0.5 10-24cm3
    Surface Tension: 45.1±7.0 dyne/cm
    Molar Volume: 323.0±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) =  6.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  502.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  213.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.28E-010  (Modified Grain method)
    Subcooled liquid VP: 2.34E-008 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):  0.002176
       log Kow used: 6.65 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0028361 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.87E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.539E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.65  (KowWin est)
  Log Kaw used:  -7.117  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.767
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3635
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.2249  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.5584  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5780
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7784
 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):  3.12E-006 Pa (2.34E-008 mm Hg)
  Log Koa (Koawin est  ): 13.767
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.962 
       Octanol/air (Koa) model:  14.4 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.972 
       Mackay model           :  0.987 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  42.9967 E-12 cm3/molecule-sec
      Half-Life =     0.249 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.985 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.98 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.76E+005
      Log Koc:  5.989 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.056E-001  L/mol-sec
  Kb Half-Life at pH 8:      39.020  days   
  Kb Half-Life at pH 7:       1.068  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 4.423 (BCF = 2.647e+004)
       log Kow used: 6.65 (estimated)

 Volatilization from Water:
    Henry LC:  1.87E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.819E+005  hours   (2.841E+004 days)
    Half-Life from Model Lake : 7.439E+006  hours   (3.099E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              93.61  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.83  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       0.0163          5.97         1000       
   Water     0.883           4.32e+003    1000       
   Soil      46.3            8.64e+003    1000       
   Sediment  52.8            3.89e+004    0          
     Persistence Time: 1.14e+004 hr

    Click to predict properties on the Chemicalize site


    Advertisement