ChemSpider 2D Image | 16,17-Dihydroxyviolanthrone | C34H16O4

16,17-Dihydroxyviolanthrone

  • Molecular FormulaC34H16O4
  • Average mass488.488 Da
  • Monoisotopic mass488.104858 Da
  • ChemSpider ID4511054

More details:

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

128-59-6 [RN]
16,17-Dihydroxyanthra[9,1,2-cde]benzo[rst]pentaphen-5,10-dion [German] [ACD/IUPAC Name]
16,17-Dihydroxyanthra[9,1,2-cde]benzo[rst]pentaphene-5,10-dione [ACD/IUPAC Name]
16,17-Dihydroxyanthra[9,1,2-cde]benzo[rst]pentaphène-5,10-dione [French] [ACD/IUPAC Name]
16,17-dihydroxyviolanthrene-5,10-dione
16,17-Dihydroxyviolanthrone
204-897-1 [EINECS]
Anthra[9,1,2-cde]benzo[rst]pentaphene-5,10-dione, 16,17-dihydroxy- [ACD/Index Name]
Dinaphtho[1,2,3-cd:3',2',1'-lm]perylene-5,10-dione, 16,17-dihydroxy-
[128-59-6] [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

GA294C8LU4 [DBID]
BRN 2030453 [DBID]
NSC 23126 [DBID]
NSC23126 [DBID]
UNII:GA294C8LU4 [DBID]
UNII-GA294C8LU4 [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:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.976
    Molar Refractivity: 149.4±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 1
    ACD/LogP: 7.63
    ACD/LogD (pH 5.5): 7.61
    ACD/BCF (pH 5.5): 354761.75
    ACD/KOC (pH 5.5): 326519.31
    ACD/LogD (pH 7.4): 7.53
    ACD/BCF (pH 7.4): 296342.31
    ACD/KOC (pH 7.4): 272750.63
    Polar Surface Area: 75 Å2
    Polarizability: 59.2±0.5 10-24cm3
    Surface Tension: 97.9±3.0 dyne/cm
    Molar Volume: 303.7±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) =  8.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  803.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  349.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.41E-023  (Modified Grain method)
    Subcooled liquid VP: 2.77E-019 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):  2.193e-005
       log Kow used: 8.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.885e-007 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Phenols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.39E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.586E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.26  (KowWin est)
  Log Kaw used:  -20.245  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  28.505
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1030
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3881  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.4756  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2622
   Biowin6 (MITI Non-Linear Model):   0.0007
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1223
 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):  3.69E-017 Pa (2.77E-019 mm Hg)
  Log Koa (Koawin est  ): 28.505
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.12E+010 
       Octanol/air (Koa) model:  7.85E+015 
   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 = 206.4557 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.622 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  9.701E+007
      Log Koc:  7.987 

 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 = 2.238 (BCF = 173.1)
       log Kow used: 8.26 (estimated)

 Volatilization from Water:
    Henry LC:  1.39E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  9.31E+018  hours   (3.879E+017 days)
    Half-Life from Model Lake : 1.016E+020  hours   (4.232E+018 days)

 Removal In Wastewater Treatment:
    Total removal:              94.02  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.25  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       0.00103         1.24         1000       
   Water     0.621           4.32e+003    1000       
   Soil      50.1            8.64e+003    1000       
   Sediment  49.2            3.89e+004    0          
     Persistence Time: 1.39e+004 hr

    Click to predict properties on the Chemicalize site


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