ChemSpider 2D Image | Indigoidine | C10H8N4O4

Indigoidine

  • Molecular FormulaC10H8N4O4
  • Average mass248.195 Da
  • Monoisotopic mass248.054550 Da
  • ChemSpider ID4590923

  • Double-bond stereo - Double-bond stereo

More details:

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

(3E)-5-Amino-3-(5-amino-2,6-dioxo-1,6-dihydro-3(2H)-pyridinyliden)-2,6(1H,3H)-pyridindion [German] [ACD/IUPAC Name]
(3E)-5-Amino-3-(5-amino-2,6-dioxo-1,6-dihydro-3(2H)-pyridinylidene)-2,6(1H,3H)-pyridinedione [ACD/IUPAC Name]
(3E)-5-Amino-3-(5-amino-2,6-dioxo-1,6-dihydro-3(2H)-pyridinylidène)-2,6(1H,3H)-pyridinedione [French] [ACD/IUPAC Name]
2,6(1H,3H)-Pyridinedione, 5-amino-3-(5-amino-1,6-dihydro-2,6-dioxo-3(2H)-pyridinylidene)-, (3E)- [ACD/Index Name]
Indigoidine
(3E)-5-amino-3-(5-amino-2,6-dioxo-1,6-dihydropyridin-3(2H)-ylidene)pyridine-2,6(1H,3H)-dione
2435-59-8 [RN]
5,5'-diamino-4,4'-dihydroxy-3,3'-diazadiphenoquinone-(2,2')

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

Density: 1.6±0.1 g/cm3
Boiling Point: 285.6±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 52.5±3.0 kJ/mol
Flash Point: 126.6±27.3 °C
Index of Refraction: 1.680
Molar Refractivity: 57.3±0.3 cm3
#H bond acceptors: 8
#H bond donors: 6
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 1
ACD/LogP: -2.67
ACD/LogD (pH 5.5): -2.47
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.78
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 144 Å2
Polarizability: 22.7±0.5 10-24cm3
Surface Tension: 81.9±3.0 dyne/cm
Molar Volume: 151.6±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) =  -2.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  716.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  313.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.45E-017  (Modified Grain method)
    Subcooled liquid VP: 6.04E-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):  3.298e+005
       log Kow used: -2.86 (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:
       Aliphatic Amines
       Imides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.20E-023  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.416E-023 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.86  (KowWin est)
  Log Kaw used:  -21.309  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.449
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9370
   Biowin2 (Non-Linear Model)     :   0.8461
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6996  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5762  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0527
   Biowin6 (MITI Non-Linear Model):   0.0058
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0436
 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):  8.05E-012 Pa (6.04E-014 mm Hg)
  Log Koa (Koawin est  ): 18.449
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.73E+005 
       Octanol/air (Koa) model:  6.9E+005 
   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 =  74.7435 E-12 cm3/molecule-sec
      Half-Life =     0.143 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.717 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.985000 E-17 cm3/molecule-sec
      Half-Life =     1.163 Days (at 7E11 mol/cm3)
      Half-Life =     27.923 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    :  1650
      Log Koc:  3.217 

 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: -2.86 (estimated)

 Volatilization from Water:
    Henry LC:  1.2E-023 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.687E+019  hours   (3.203E+018 days)
    Half-Life from Model Lake : 8.385E+020  hours   (3.494E+019 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       6.13e-009       3.06         1000       
   Water     46.5            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0892          8.1e+003     0          
     Persistence Time: 973 hr

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