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ChemSpider 2D Image | Indanthrene blue | C28H14N2O4

Indanthrene blue

  • Molecular FormulaC28H14N2O4
  • Average mass442.422 Da
  • Monoisotopic mass442.095367 Da
  • ChemSpider ID6435

More details:



Featured data source



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

201-375-5 [EINECS]
5,9,14,18-Anthrazinetetrone, 6,15-dihydro- [ACD/Index Name]
6,15-Dihydrodinaphtho[2,3-a:2',3'-h]phenazin-5,9,14,18-tetron [German] [ACD/IUPAC Name]
6,15-Dihydrodinaphtho[2,3-a:2',3'-h]phenazine-5,9,14,18-tetrone [ACD/IUPAC Name]
6,15-Dihydrodinaphto[2,3-a:2',3'-h]phénazine-5,9,14,18-tétrone [French] [ACD/IUPAC Name]
81-77-6 [RN]
Indanthrene
Indanthrene blue [Wiki]
indanthrene blue R
Indanthrene blue RS
More...

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

AIDS015517 [DBID]
AIDS-015517 [DBID]
BAS 00383961 [DBID]
BRN 0367131 [DBID]
C.I. 1106 [DBID]
C.I. 69800 [DBID]
CI 69800 [DBID]
E 130 [DBID]
HSDB 5243 [DBID]
NSC 47739 [DBID]
More...

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

Density: 1.5±0.1 g/cm3
Boiling Point: 740.2±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 108.0±3.0 kJ/mol
Flash Point: 253.9±33.0 °C
Index of Refraction: 1.746
Molar Refractivity: 120.7±0.3 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 4.84
ACD/LogD (pH 5.5): 5.44
ACD/BCF (pH 5.5): 8038.09
ACD/KOC (pH 5.5): 21721.95
ACD/LogD (pH 7.4): 5.44
ACD/BCF (pH 7.4): 8038.09
ACD/KOC (pH 7.4): 21721.95
Polar Surface Area: 92 Å2
Polarizability: 47.9±0.5 10-24cm3
Surface Tension: 69.9±3.0 dyne/cm
Molar Volume: 297.4±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) =  4.89

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  684.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  298.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.88E-016  (Modified Grain method)
    Subcooled liquid VP: 4.39E-013 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):  0.008567
       log Kow used: 4.89 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0024274 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 :   5.92E-023  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.637E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.89  (KowWin est)
  Log Kaw used:  -20.616  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  25.506
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0967
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8616  (months      )
   Biowin4 (Primary Survey Model) :   2.9038  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3540
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.3885
 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):  5.85E-011 Pa (4.39E-013 mm Hg)
  Log Koa (Koawin est  ): 25.506
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.13E+004 
       Octanol/air (Koa) model:  7.87E+012 
   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 = 100.9631 E-12 cm3/molecule-sec
      Half-Life =     0.106 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.271 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     9.895000 E-17 cm3/molecule-sec
      Half-Life =     0.116 Days (at 7E11 mol/cm3)
      Half-Life =      2.780 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    :  3.19E+005
      Log Koc:  5.504 

 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 = 2.227 (BCF = 168.7)
       log Kow used: 4.89 (estimated)

 Volatilization from Water:
    Henry LC:  5.92E-023 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.08E+019  hours   (8.668E+017 days)
    Half-Life from Model Lake : 2.269E+020  hours   (9.456E+018 days)

 Removal In Wastewater Treatment:
    Total removal:              73.92  percent
    Total biodegradation:        0.65  percent
    Total sludge adsorption:    73.26  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       1.09e-009       1.33         1000       
   Water     6.56            1.44e+003    1000       
   Soil      77.7            2.88e+003    1000       
   Sediment  15.7            1.3e+004     0          
     Persistence Time: 3.38e+003 hr




                    

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