ChemSpider 2D Image | ML194 | C17H19F2N5O2S

ML194

  • Molecular FormulaC17H19F2N5O2S
  • Average mass395.427 Da
  • Monoisotopic mass395.122742 Da
  • ChemSpider ID7855159
  • Double-bond stereo - Double-bond stereo


More details:






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

1-(2,4-Difluorophényl)-5-[(E)-{[(2-méthyl-2-propanyl)carbamothioyl]hydrazono}méthyl]-1H-pyrazole-4-carboxylate de méthyle [French] [ACD/IUPAC Name]
1-(2,4-Difluorophenyl)-5-[[2-[[(1,1-dimethylehyl)amino]thioxomethyl]hydrazinylidene]methyl]-1H-pyrazole-4-carboxylic acid methyl ester
1H-Pyrazole-4-carboxylic acid, 1-(2,4-difluorophenyl)-5-[(E)-[2-[[(1,1-dimethylethyl)amino]thioxomethyl]hydrazinylidene]methyl]-, methyl ester [ACD/Index Name]
264233-05-8 [RN]
5-[[[(tert-butylamino)-sulfanylidenemethyl]hydrazinylidene]methyl]-1-(2,4-difluorophenyl)-4-pyrazolecarboxylic acid methyl ester
CID-2745687
CID9581011
CID-9581011
Methyl 1-(2,4-difluorophenyl)-5-[(E)-{[(2-methyl-2-propanyl)carbamothioyl]hydrazono}methyl]-1H-pyrazole-4-carboxylate [ACD/IUPAC Name]
methyl 5-[(E)-(tert-butylcarbamothioylhydrazinylidene)methyl]-1-(2,4-difluorophenyl)pyrazole-4-carboxylate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Bio Activity:

      7-TM Receptors Tocris Bioscience 4293
      Competitive, reversible antagonist of the orphan receptor GPR35 (Ki = 12.8 nM). Blocks the GPR35-mediated increase in ERK1/2 phosphorylation and ?-arrestin recruitment induced by pamoic acid (Cat. No. 4298). Tocris Bioscience 4293
      Competitive, reversible antagonist of the orphan receptor GPR35 (Ki = 12.8 nM). Blocks the GPR35-mediated increase in ERK1/2 phosphorylation and ?-arrestin recruitment induced by pamoic acid (Cat. No. 4298). Tocris Bioscience 4293
      Competitive, reversible antagonist of the orphan receptor GPR35 (Ki = 12.8 nM). Blocks the GPR35-mediated increase in ERK1/2 phosphorylation and beta-arrestin recruitment induced by pamoic acid (Cat. No. 4298). Tocris Bioscience 4293
      GPR35 Tocris Bioscience 4293
      GPR35 antagonist Tocris Bioscience 4293

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

Density: 1.3±0.1 g/cm3
Boiling Point: 493.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 76.1±3.0 kJ/mol
Flash Point: 252.3±31.5 °C
Index of Refraction: 1.591
Molar Refractivity: 101.1±0.5 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 3.05
ACD/LogD (pH 5.5): 3.51
ACD/BCF (pH 5.5): 275.88
ACD/KOC (pH 5.5): 1943.90
ACD/LogD (pH 7.4): 3.51
ACD/BCF (pH 7.4): 275.29
ACD/KOC (pH 7.4): 1939.68
Polar Surface Area: 113 Å2
Polarizability: 40.1±0.5 10-24cm3
Surface Tension: 40.3±7.0 dyne/cm
Molar Volume: 298.9±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) =  3.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  475.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  201.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.59E-009  (Modified Grain method)
    Subcooled liquid VP: 1.15E-007 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):  1.599
       log Kow used: 3.88 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  30.506 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters
       Hydrazines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.83E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.174E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.88  (KowWin est)
  Log Kaw used:  -12.805  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.685
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.8603
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3853  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.5851  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1332
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5611
 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):  1.53E-005 Pa (1.15E-007 mm Hg)
  Log Koa (Koawin est  ): 16.685
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.196 
       Octanol/air (Koa) model:  1.19E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.876 
       Mackay model           :  0.94 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 140.4268 E-12 cm3/molecule-sec
      Half-Life =     0.076 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.914 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.908 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6838
      Log Koc:  3.835 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.998E-002  L/mol-sec
  Kb Half-Life at pH 8:     200.670  days   
  Kb Half-Life at pH 7:       5.494  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.285 (BCF = 192.7)
       log Kow used: 3.88 (estimated)

 Volatilization from Water:
    Henry LC:  3.83E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.04E+011  hours   (1.267E+010 days)
    Half-Life from Model Lake : 3.316E+012  hours   (1.382E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              24.90  percent
    Total biodegradation:        0.28  percent
    Total sludge adsorption:    24.62  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       7.35e-008       1.83         1000       
   Water     4.18            4.32e+003    1000       
   Soil      94.5            8.64e+003    1000       
   Sediment  1.3             3.89e+004    0          
     Persistence Time: 8.01e+003 hr




                    

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