ChemSpider 2D Image | N-[(2s)-1-[[1-(4-Fluorophenyl)indazol-4-Yl]amino]propan-2-Yl]-2,4,6-Trimethyl-Benzenesulfonamide | C25H27FN4O2S

N-[(2s)-1-[[1-(4-Fluorophenyl)indazol-4-Yl]amino]propan-2-Yl]-2,4,6-Trimethyl-Benzenesulfonamide

  • Molecular FormulaC25H27FN4O2S
  • Average mass466.571 Da
  • Monoisotopic mass466.183868 Da
  • ChemSpider ID17599426

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

Benzenesulfonamide, N-[(1S)-2-[[1-(4-fluorophenyl)-1H-indazol-4-yl]amino]-1-methylethyl]-2,4,6-trimethyl- [ACD/Index Name]
N-[(2s)-1-[[1-(4-Fluorophenyl)indazol-4-Yl]amino]propan-2-Yl]-2,4,6-Trimethyl-Benzenesulfonamide
N-[(2S)-1-{[1-(4-Fluorophenyl)-1H-indazol-4-yl]amino}-2-propanyl]-2,4,6-trimethylbenzenesulfonamide [ACD/IUPAC Name]
N-[(2S)-1-{[1-(4-Fluorophényl)-1H-indazol-4-yl]amino}-2-propanyl]-2,4,6-triméthylbenzènesulfonamide [French] [ACD/IUPAC Name]
N-[(2S)-1-{[1-(4-Fluorphenyl)-1H-indazol-4-yl]amino}-2-propanyl]-2,4,6-trimethylbenzolsulfonamid [German] [ACD/IUPAC Name]
NN7

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

Density: 1.3±0.1 g/cm3
Boiling Point: 612.3±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 90.9±3.0 kJ/mol
Flash Point: 324.1±34.3 °C
Index of Refraction: 1.628
Molar Refractivity: 129.6±0.5 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 5.91
ACD/LogD (pH 5.5): 5.37
ACD/BCF (pH 5.5): 7136.31
ACD/KOC (pH 5.5): 19946.78
ACD/LogD (pH 7.4): 5.37
ACD/BCF (pH 7.4): 7137.89
ACD/KOC (pH 7.4): 19951.21
Polar Surface Area: 84 Å2
Polarizability: 51.4±0.5 10-24cm3
Surface Tension: 44.8±7.0 dyne/cm
Molar Volume: 365.2±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) =  5.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  614.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  266.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.03E-014  (Modified Grain method)
    Subcooled liquid VP: 3.1E-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):  0.02956
       log Kow used: 5.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.056937 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.54E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.460E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.38  (KowWin est)
  Log Kaw used:  -14.839  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.219
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3543
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4017  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8741  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.6105
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7308
 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):  4.13E-009 Pa (3.1E-011 mm Hg)
  Log Koa (Koawin est  ): 20.219
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  726 
       Octanol/air (Koa) model:  4.06E+007 
   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 = 242.6127 E-12 cm3/molecule-sec
      Half-Life =     0.044 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.529 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    :  6.804E+006
      Log Koc:  6.833 

 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 = 3.445 (BCF = 2789)
       log Kow used: 5.38 (estimated)

 Volatilization from Water:
    Henry LC:  3.54E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.573E+013  hours   (1.489E+012 days)
    Half-Life from Model Lake : 3.897E+014  hours   (1.624E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              86.57  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    85.83  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       2.4e-006        1.06         1000       
   Water     2.2             4.32e+003    1000       
   Soil      73.9            8.64e+003    1000       
   Sediment  23.9            3.89e+004    0          
     Persistence Time: 1.07e+004 hr

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