ChemSpider 2D Image | (2E,3S)-3-HYDROXY-5'-[(4-HYDROXYPIPERIDIN-1-YL)SULFONYL]-3-METHYL-1,3-DIHYDRO-2,3'-BIINDOL-2'(1'H)-ONE | C22H23N3O5S

(2E,3S)-3-HYDROXY-5'-[(4-HYDROXYPIPERIDIN-1-YL)SULFONYL]-3-METHYL-1,3-DIHYDRO-2,3'-BIINDOL-2'(1'H)-ONE

  • Molecular FormulaC22H23N3O5S
  • Average mass441.500 Da
  • Monoisotopic mass441.135834 Da
  • ChemSpider ID4451312
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 1 of 1 defined stereocentres


More details:






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

(2E,3S)-3-HYDROXY-5'-[(4-HYDROXYPIPERIDIN-1-YL)SULFONYL]-3-METHYL-1,3-DIHYDRO-2,3'-BIINDOL-2'(1'H)-ONE
(3Z)-3-[(3S)-3-Hydroxy-3-methyl-1,3-dihydro-2H-indol-2-yliden]-5-[(4-hydroxy-1-piperidinyl)sulfonyl]-1,3-dihydro-2H-indol-2-on [German] [ACD/IUPAC Name]
(3Z)-3-[(3S)-3-Hydroxy-3-methyl-1,3-dihydro-2H-indol-2-ylidene]-5-[(4-hydroxy-1-piperidinyl)sulfonyl]-1,3-dihydro-2H-indol-2-one [ACD/IUPAC Name]
(3Z)-3-[(3S)-3-Hydroxy-3-méthyl-1,3-dihydro-2H-indol-2-ylidène]-5-[(4-hydroxy-1-pipéridinyl)sulfonyl]-1,3-dihydro-2H-indol-2-one [French] [ACD/IUPAC Name]
2H-Indol-2-one, 3-[(3S)-1,3-dihydro-3-hydroxy-3-methyl-2H-indol-2-ylidene]-1,3-dihydro-5-[(4-hydroxy-1-piperidinyl)sulfonyl]-, (3Z)- [ACD/Index Name]
3-[(2Z,3S)-3-hydroxy-3-methyl-1H-indol-2-ylidene]-5-(4-hydroxypiperidin-1-ylsulfonyl)-1H-indol-2-one
3-[(2Z,3S)-3-hydroxy-3-methyl-2,3-dihydro-1H-indol-2-ylidene]-5-[(4-hydroxypiperidin-1-yl)sulfonyl]-2,3-dihydro-1H-indol-2-one
3-[(3S)-3-hydroxy-3-methyl-2,3-dihydro-1H-indol-2-ylidene]-5-(4-hydroxypiperidine-1-sulfonyl)-2,3-dihydro-1H-indol-2-one
RYU

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

Density: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.698
Molar Refractivity: 114.3±0.4 cm3
#H bond acceptors: 8
#H bond donors: 4
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.58
ACD/LogD (pH 5.5): 1.28
ACD/BCF (pH 5.5): 5.57
ACD/KOC (pH 5.5): 119.03
ACD/LogD (pH 7.4): 1.28
ACD/BCF (pH 7.4): 5.57
ACD/KOC (pH 7.4): 118.99
Polar Surface Area: 127 Å2
Polarizability: 45.3±0.5 10-24cm3
Surface Tension: 71.1±3.0 dyne/cm
Molar Volume: 296.3±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) =  0.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  692.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  302.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.45E-020  (Modified Grain method)
    Subcooled liquid VP: 3.08E-017 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):  50.96
       log Kow used: 0.25 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Benzyl Alcohols
       Acrylamides
       Vinyl/Allyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.23E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.793E-022 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.25  (KowWin est)
  Log Kaw used:  -19.670  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.920
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4886
   Biowin2 (Non-Linear Model)     :   0.0439
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9822  (months      )
   Biowin4 (Primary Survey Model) :   3.2838  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2604
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3335
 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):  4.11E-015 Pa (3.08E-017 mm Hg)
  Log Koa (Koawin est  ): 19.920
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.31E+008 
       Octanol/air (Koa) model:  2.04E+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 = 256.2967 E-12 cm3/molecule-sec
      Half-Life =     0.042 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.501 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.620000 E-17 cm3/molecule-sec
      Half-Life =     0.707 Days (at 7E11 mol/cm3)
      Half-Life =     16.978 Hrs
   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    :  156.5
      Log Koc:  2.194 

 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: 0.25 (estimated)

 Volatilization from Water:
    Henry LC:  5.23E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.352E+018  hours   (9.801E+016 days)
    Half-Life from Model Lake : 2.566E+019  hours   (1.069E+018 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       0.000393        0.946        1000       
   Water     48.3            1.44e+003    1000       
   Soil      51.6            2.88e+003    1000       
   Sediment  0.0955          1.3e+004     0          
     Persistence Time: 1.19e+003 hr




                    

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