ChemSpider 2D Image | indirubin-5-sulphonate | C16H10N2O5S

indirubin-5-sulphonate

  • Molecular FormulaC16H10N2O5S
  • Average mass342.326 Da
  • Monoisotopic mass342.031036 Da
  • ChemSpider ID4450762

  • Double-bond stereo - Double-bond stereo

More details:

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

(3Z)-2-Oxo-3-(3-oxo-1,3-dihydro-2H-indol-2-yliden)-5-indolinsulfonsäure [German] [ACD/IUPAC Name]
(3Z)-2-Oxo-3-(3-oxo-1,3-dihydro-2H-indol-2-ylidene)-5-indolinesulfonic acid [ACD/IUPAC Name]
1H-Indole-5-sulfonic acid, 3-(1,3-dihydro-3-oxo-2H-indol-2-ylidene)-2,3-dihydro-2-oxo-, (3Z)- [ACD/Index Name]
Acide (3Z)-2-oxo-3-(3-oxo-1,3-dihydro-2H-indol-2-ylidène)-5-indolinesulfonique [French] [ACD/IUPAC Name]
indirubin-5-sulphonate
244021-67-8 [RN]
2-oxo-3-(3-oxo-2,3-dihydro-1H-indol-2-ylidene)-2,3-dihydro-1H-indole-5-sulfonic acid
2-oxo-3-[(2Z)-3-oxo-1H-indol-2-ylidene]-1H-indole-5-sulfonic acid
2-oxo-3-[(2Z)-3-oxo-2,3-dihydro-1H-indol-2-ylidene]-2,3-dihydro-1H-indole-5-sulfonic acid
INDIRUBIN-5-SULFONATE

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

NSC717821 [DBID]

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

Density: 1.6±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.733
Molar Refractivity: 83.2±0.4 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.44
ACD/LogD (pH 5.5): -3.31
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.31
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 121 Å2
Polarizability: 33.0±0.5 10-24cm3
Surface Tension: 77.7±3.0 dyne/cm
Molar Volume: 207.8±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) =  -1.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  624.27  (Adapted Stein & Brown method)
    Melting Pt (deg C):  270.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.99E-017  (Modified Grain method)
    Subcooled liquid VP: 2.51E-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):  33.24
       log Kow used: -1.16 (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:
       Vinyl/Allyl Ketones-acid
       Acrylamides-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.67E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.762E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.16  (KowWin est)
  Log Kaw used:  -18.719  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.559
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6762
   Biowin2 (Non-Linear Model)     :   0.9951
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4236  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6058  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1682
   Biowin6 (MITI Non-Linear Model):   0.0018
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0038
 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):  3.35E-012 Pa (2.51E-014 mm Hg)
  Log Koa (Koawin est  ): 17.559
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.96E+005 
       Octanol/air (Koa) model:  8.89E+004 
   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 = 191.2806 E-12 cm3/molecule-sec
      Half-Life =     0.056 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.671 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    :  23.01
      Log Koc:  1.362 

 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: -1.16 (estimated)

 Volatilization from Water:
    Henry LC:  4.67E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.32E+017  hours   (9.665E+015 days)
    Half-Life from Model Lake : 2.531E+018  hours   (1.054E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       4.39e-006       1.24         1000       
   Water     46.4            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0891          8.1e+003     0          
     Persistence Time: 973 hr

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