ChemSpider 2D Image | N-[5-(1,1-DIOXIDOISOTHIAZOLIDIN-2-YL)-1H-INDAZOL-3-YL]-2-(4-PIPERIDIN-1-YLPHENYL)ACETAMIDE | C23H27N5O3S

N-[5-(1,1-DIOXIDOISOTHIAZOLIDIN-2-YL)-1H-INDAZOL-3-YL]-2-(4-PIPERIDIN-1-YLPHENYL)ACETAMIDE

  • Molecular FormulaC23H27N5O3S
  • Average mass453.557 Da
  • Monoisotopic mass453.183472 Da
  • ChemSpider ID8314505

More details:






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

Benzeneacetamide, N-[5-(1,1-dioxido-2-isothiazolidinyl)-1H-indazol-3-yl]-4-(1-piperidinyl)- [ACD/Index Name]
N-[5-(1,1-Dioxido-1,2-thiazolidin-2-yl)-1H-indazol-3-yl]-2-[4-(1-piperidinyl)phenyl]acetamid [German] [ACD/IUPAC Name]
N-[5-(1,1-Dioxido-1,2-thiazolidin-2-yl)-1H-indazol-3-yl]-2-[4-(1-piperidinyl)phenyl]acetamide [ACD/IUPAC Name]
N-[5-(1,1-dioxido-1,2-thiazolidin-2-yl)-1H-indazol-3-yl]-2-[4-(piperidin-1-yl)phenyl]acetamide
N-[5-(1,1-DIOXIDOISOTHIAZOLIDIN-2-YL)-1H-INDAZOL-3-YL]-2-(4-PIPERIDIN-1-YLPHENYL)ACETAMIDE
N-[5-(1,1-Dioxydo-1,2-thiazolidin-2-yl)-1H-indazol-3-yl]-2-[4-(1-pipéridinyl)phényl]acétamide [French] [ACD/IUPAC Name]
CHEMBL258040
N-[5-(1,1-dioxo-1λ*6*-isothiazolidin-2-yl)-1H-indazol-3-yl]-2-(4-piperidin-1-yl-phenyl)-acetamide
N-[5-(1,1-dioxo-1λ6,2-thiazolidin-2-yl)-1H-indazol-3-yl]-2-[4-(piperidin-1-yl)phenyl]acetamide
N-[5-(1,1-dioxo-1λ⁶,2-thiazolidin-2-yl)-1H-indazol-3-yl]-2-[4-(piperidin-1-yl)phenyl]acetamide

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

740 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.691
Molar Refractivity: 123.3±0.4 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.33
ACD/LogD (pH 5.5): 2.20
ACD/BCF (pH 5.5): 25.17
ACD/KOC (pH 5.5): 313.35
ACD/LogD (pH 7.4): 2.37
ACD/BCF (pH 7.4): 37.01
ACD/KOC (pH 7.4): 460.79
Polar Surface Area: 107 Å2
Polarizability: 48.9±0.5 10-24cm3
Surface Tension: 73.4±3.0 dyne/cm
Molar Volume: 322.3±3.0 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) =  3.71

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  716.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  313.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.57E-017  (Modified Grain method)
    Subcooled liquid VP: 6.21E-014 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):  0.9625
       log Kow used: 3.71 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.54293 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.42E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.214E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.71  (KowWin est)
  Log Kaw used:  -16.236  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.946
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5912
   Biowin2 (Non-Linear Model)     :   0.0842
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8130  (months      )
   Biowin4 (Primary Survey Model) :   3.0423  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4358
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.5566
 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):  8.28E-012 Pa (6.21E-014 mm Hg)
  Log Koa (Koawin est  ): 19.946
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.62E+005 
       Octanol/air (Koa) model:  2.17E+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 = 338.2578 E-12 cm3/molecule-sec
      Half-Life =     0.032 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    22.767 Min
   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    :  1.085E+005
      Log Koc:  5.035 

 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 = 2.156 (BCF = 143.1)
       log Kow used: 3.71 (estimated)

 Volatilization from Water:
    Henry LC:  1.42E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.781E+014  hours   (3.659E+013 days)
    Half-Life from Model Lake : 9.579E+015  hours   (3.991E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              18.76  percent
    Total biodegradation:        0.23  percent
    Total sludge adsorption:    18.53  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       0.000236        0.759        1000       
   Water     8.92            1.44e+003    1000       
   Soil      89.8            2.88e+003    1000       
   Sediment  1.3             1.3e+004     0          
     Persistence Time: 2.85e+003 hr




                    

Click to predict properties on the Chemicalize site






Advertisement