ChemSpider 2D Image | Indigo dye | C16H10N2O2

Indigo dye

  • Molecular FormulaC16H10N2O2
  • Average mass262.263 Da
  • Monoisotopic mass262.074219 Da
  • ChemSpider ID4477009
  • Double-bond stereo - Double-bond stereo


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

Indigo dye [Wiki]
CI Vat Blue 1
(2E)-2-(3-Oxo-1,3-dihydro-2H-indol-2-yliden)-1,2-dihydro-3H-indol-3-on [German] [ACD/IUPAC Name]
(2E)-2-(3-Oxo-1,3-dihydro-2H-indol-2-ylidene)-1,2-dihydro-3H-indol-3-one [ACD/IUPAC Name]
(2E)-2-(3-Oxo-1,3-dihydro-2H-indol-2-ylidène)-1,2-dihydro-3H-indol-3-one [French] [ACD/IUPAC Name]
[D2,2'-Biindoline]-3,3'-dione
[δ2,2'-Biindoline]-3,3'-dione
3H-Indol-3-one, 2-(1,3-dihydro-3-oxo-2H-indol-2-ylidene)-1,2-dihydro-, (2E)- [ACD/Index Name]
Blue No 201
C.I. Natural Blue 1
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

229296_ALDRICH [DBID]
AI3-09080 [DBID]
BRN 0088275 [DBID]
CCRIS 4379 [DBID]
CI 73000 [DBID]
HSDB 4372 [DBID]
NCI-C61392 [DBID]
NSC 8645 [DBID]
ZINC03861636 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 400.4±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 65.1±3.0 kJ/mol
Flash Point: 158.2±28.9 °C
Index of Refraction: 1.709
Molar Refractivity: 72.2±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 3.72
ACD/LogD (pH 5.5): 3.48
ACD/BCF (pH 5.5): 260.10
ACD/KOC (pH 5.5): 1863.67
ACD/LogD (pH 7.4): 3.48
ACD/BCF (pH 7.4): 260.10
ACD/KOC (pH 7.4): 1863.67
Polar Surface Area: 58 Å2
Polarizability: 28.6±0.5 10-24cm3
Surface Tension: 63.4±3.0 dyne/cm
Molar Volume: 185.0±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) =  3.11
    Log Kow (Exper. database match) =  3.72
       Exper. Ref:  Pomona (1987)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  453.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  190.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.35E-011  (Modified Grain method)
    MP  (exp database):  390 dec deg C
    Subcooled liquid VP: 4.06E-007 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):  13.44
       log Kow used: 3.72 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  109.31 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ketones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.01E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.034E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.72  (exp database)
  Log Kaw used:  -11.689  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.409
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1688
   Biowin2 (Non-Linear Model)     :   0.0043
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3047  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2081  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0823
   Biowin6 (MITI Non-Linear Model):   0.0076
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2668
 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):  5.41E-005 Pa (4.06E-007 mm Hg)
  Log Koa (Koawin est  ): 15.409
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0554 
       Octanol/air (Koa) model:  630 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.667 
       Mackay model           :  0.816 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  82.6242 E-12 cm3/molecule-sec
      Half-Life =     0.129 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.553 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): 0.741 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  194.5
      Log Koc:  2.289 

 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 = 1.324 (BCF = 21.11)
       log Kow used: 3.72 (expkow database)

 Volatilization from Water:
    Henry LC:  5.01E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.893E+010  hours   (7.886E+008 days)
    Half-Life from Model Lake : 2.065E+011  hours   (8.603E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              19.08  percent
    Total biodegradation:        0.23  percent
    Total sludge adsorption:    18.85  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       0.000322        3.05         1000       
   Water     11.3            900          1000       
   Soil      87.3            1.8e+003     1000       
   Sediment  1.38            8.1e+003     0          
     Persistence Time: 1.86e+003 hr




                    

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