ChemSpider 2D Image | Flavanthrone | C28H12N2O2

Flavanthrone

  • Molecular FormulaC28H12N2O2
  • Average mass408.407 Da
  • Monoisotopic mass408.089874 Da
  • ChemSpider ID61374

More details:

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

Flavanthrone
475-71-8 [RN]
Benz[5,6]acridino[2,1,9,8-klmna]benz[h]acridine-8,16-dione [ACD/Index Name]
BENZO(H)BENZ(5,6)ACRIDINO(2,1,9,8-KLMNA)ACRIDINE-8,16-DIONE
Benzo[5,6]acridino[2,1,9,8-klmna]benzo[h]acridin-8,16-dion [German] [ACD/IUPAC Name]
Benzo[5,6]acridino[2,1,9,8-klmna]benzo[h]acridine-8,16-dione [ACD/IUPAC Name]
Benzo[5,6]acridino[2,1,9,8-klmna]benzo[h]acridine-8,16-dione [French] [ACD/IUPAC Name]
C.I. Pigment Yellow 24
C.I. Vat Yellow 1
Flavanthrene
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AG-690/12868708 [DBID]
BAS 00719670 [DBID]
C.I. 70600 [DBID]
NSC 16091 [DBID]
NSC 39910 [DBID]
NSC16091 [DBID]
NSC39910 [DBID]
ZINC04309761 [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: 730.1±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 106.6±3.0 kJ/mol
Flash Point: 365.3±37.9 °C
Index of Refraction: 1.937
Molar Refractivity: 124.0±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 1
ACD/LogP: 5.16
ACD/LogD (pH 5.5): 5.70
ACD/BCF (pH 5.5): 12652.62
ACD/KOC (pH 5.5): 30055.86
ACD/LogD (pH 7.4): 5.70
ACD/BCF (pH 7.4): 12652.62
ACD/KOC (pH 7.4): 30055.86
Polar Surface Area: 60 Å2
Polarizability: 49.2±0.5 10-24cm3
Surface Tension: 95.9±3.0 dyne/cm
Molar Volume: 259.2±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) =  9.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  594.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  256.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.13E-013  (Modified Grain method)
    Subcooled liquid VP: 1.05E-010 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):  3.605e-005
       log Kow used: 9.22 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.3436e-006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.41E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.666E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  9.22  (KowWin est)
  Log Kaw used:  -11.006  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.226
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5668
   Biowin2 (Non-Linear Model)     :   0.0242
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2517  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2140  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1769
   Biowin6 (MITI Non-Linear Model):   0.0015
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0052
 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):  1.4E-008 Pa (1.05E-010 mm Hg)
  Log Koa (Koawin est  ): 20.226
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  214 
       Octanol/air (Koa) model:  4.13E+007 
   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 = 189.6656 E-12 cm3/molecule-sec
      Half-Life =     0.056 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.677 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.970000 E-17 cm3/molecule-sec
      Half-Life =     0.582 Days (at 7E11 mol/cm3)
      Half-Life =     13.961 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    :  6.847E+005
      Log Koc:  5.836 

 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 = 0.924 (BCF = 8.388)
       log Kow used: 9.22 (estimated)

 Volatilization from Water:
    Henry LC:  2.41E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  4.91E+009  hours   (2.046E+008 days)
    Half-Life from Model Lake : 5.356E+010  hours   (2.232E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              94.03  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.26  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       0.00708         1.23         1000       
   Water     1.7             900          1000       
   Soil      35.6            1.8e+003     1000       
   Sediment  62.7            8.1e+003     0          
     Persistence Time: 3.65e+003 hr

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