ChemSpider 2D Image | K-00546 | C15H13F2N7O2S2

K-00546

  • Molecular FormulaC15H13F2N7O2S2
  • Average mass425.436 Da
  • Monoisotopic mass425.054016 Da
  • ChemSpider ID4487963

More details:

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

1H-1,2,4-Triazole-1-carbothioamide, 5-amino-3-[[4-(aminosulfonyl)phenyl]amino]-N-(2,6-difluorophenyl)- [ACD/Index Name]
443798-47-8 [RN]
5-Amino-N-(2,6-difluorophenyl)-3-[(4-sulfamoylphenyl)amino]-1H-1,2,4-triazole-1-carbothioamide [ACD/IUPAC Name]
5-Amino-N-(2,6-difluorophényl)-3-[(4-sulfamoylphényl)amino]-1H-1,2,4-triazole-1-carbothioamide [French] [ACD/IUPAC Name]
5-Amino-N-(2,6-difluorphenyl)-3-[(4-sulfamoylphenyl)amino]-1H-1,2,4-triazol-1-carbothioamid [German] [ACD/IUPAC Name]
CDK1/2 Inhibitor III
K-00546
LFR1253W75
1-Acyl-1H-[1,2,4]triazole-3,5-diamine Analogue 3n
443798-55-8 [RN]
More...

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

    Density: 1.7±0.1 g/cm3
    Boiling Point: 649.1±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 95.7±3.0 kJ/mol
    Flash Point: 346.4±34.3 °C
    Index of Refraction: 1.755
    Molar Refractivity: 100.8±0.5 cm3
    #H bond acceptors: 9
    #H bond donors: 6
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 1.27
    ACD/LogD (pH 5.5): 1.29
    ACD/BCF (pH 5.5): 5.52
    ACD/KOC (pH 5.5): 114.97
    ACD/LogD (pH 7.4): 0.41
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 14.99
    Polar Surface Area: 181 Å2
    Polarizability: 40.0±0.5 10-24cm3
    Surface Tension: 67.7±7.0 dyne/cm
    Molar Volume: 246.4±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) =  0.46

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  600.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  259.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.91E-013  (Modified Grain method)
    Subcooled liquid VP: 7.01E-011 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):  853.9
       log Kow used: 0.46 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7630 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aromatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.72E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.252E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.46  (KowWin est)
  Log Kaw used:  -18.448  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.908
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -1.3323
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.1210  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.2495  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.6500
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9554
 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):  9.35E-009 Pa (7.01E-011 mm Hg)
  Log Koa (Koawin est  ): 18.908
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  321 
       Octanol/air (Koa) model:  1.99E+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 =  36.4452 E-12 cm3/molecule-sec
      Half-Life =     0.293 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.522 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    :  6.864E+004
      Log Koc:  4.837 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.46 (estimated)

 Volatilization from Water:
    Henry LC:  8.72E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.385E+017  hours   (5.77E+015 days)
    Half-Life from Model Lake : 1.511E+018  hours   (6.295E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       1.71e-009       7.04         1000       
   Water     51.8            4.32e+003    1000       
   Soil      48.1            8.64e+003    1000       
   Sediment  0.105           3.89e+004    0          
     Persistence Time: 1.56e+003 hr

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