ChemSpider 2D Image | INDIGOTINDISULFONIC ACID | C16H10N2O8S2

INDIGOTINDISULFONIC ACID

  • Molecular FormulaC16H10N2O8S2
  • Average mass422.389 Da
  • Monoisotopic mass421.987854 Da
  • ChemSpider ID4445584
  • Double-bond stereo - Double-bond stereo


More details:






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

(2E)-3-Oxo-2-(3-oxo-5-sulfo-1,3-dihydro-2H-indol-2-yliden)-5-indolinsulfonsäure [German] [ACD/IUPAC Name]
(2E)-3-Oxo-2-(3-oxo-5-sulfo-1,3-dihydro-2H-indol-2-ylidene)-5-indolinesulfonic acid [ACD/IUPAC Name]
(2E)-3-Oxo-2-(3-oxo-5-sulfo-1,3-dihydro-2H-indol-2-ylidene)indoline-5-sulfonic acid
1H-Indole-5-sulfonic acid, 2-(1,3-dihydro-3-oxo-5-sulfo-2H-indol-2-ylidene)-2,3-dihydro-3-oxo-, (2E)- [ACD/Index Name]
2-(1,3-Dihydro-3-oxo-5-sulfo-2H-indol-2-ylidene)-2,3-dihydro-3-oxo-1H-indole-5-sulfonic Acid
207-593-7 [EINECS]
483-20-5 [RN]
Acide (2E)-3-oxo-2-(3-oxo-5-sulfo-1,3-dihydro-2H-indol-2-ylidène)-5-indolinesulfonique [French] [ACD/IUPAC Name]
indigo carmine (acid form)
INDIGOTINDISULFONIC ACID
More...

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

X7OI7JF73P [DBID]
C.I. 73015 [DBID]
UNII:X7OI7JF73P [DBID]
UNII-X7OI7JF73P [DBID]

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

Density: 1.8±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.746
Molar Refractivity: 93.6±0.4 cm3
#H bond acceptors: 10
#H bond donors: 4
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 1.63
ACD/LogD (pH 5.5): -4.90
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.90
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 184 Å2
Polarizability: 37.1±0.5 10-24cm3
Surface Tension: 90.9±3.0 dyne/cm
Molar Volume: 230.6±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) =  -0.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  721.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  316.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.69E-021  (Modified Grain method)
    Subcooled liquid VP: 3.18E-018 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):  156.1
       log Kow used: -0.99 (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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.09E-026  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.017E-024 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.99  (KowWin est)
  Log Kaw used:  -24.351  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.361
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3549
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2353  (months      )
   Biowin4 (Primary Survey Model) :   3.0204  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5308
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8296
 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):  4.24E-016 Pa (3.18E-018 mm Hg)
  Log Koa (Koawin est  ): 23.361
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.08E+009 
       Octanol/air (Koa) model:  5.64E+010 
   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 =  21.7586 E-12 cm3/molecule-sec
      Half-Life =     0.492 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.899 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   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    :  99.07
      Log Koc:  1.996 

 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: -0.99 (estimated)

 Volatilization from Water:
    Henry LC:  1.09E-026 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.104E+023  hours   (4.6E+021 days)
    Half-Life from Model Lake : 1.204E+024  hours   (5.018E+022 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       8.92e-008       11           1000       
   Water     49.4            1.44e+003    1000       
   Soil      50.5            2.88e+003    1000       
   Sediment  0.0961          1.3e+004     0          
     Persistence Time: 1.17e+003 hr




                    

Click to predict properties on the Chemicalize site






Advertisement