ChemSpider 2D Image | 2,3,6,7,10,11-Triphenylenehexol | C18H12O6

2,3,6,7,10,11-Triphenylenehexol

  • Molecular FormulaC18H12O6
  • Average mass324.284 Da
  • Monoisotopic mass324.063385 Da
  • ChemSpider ID9263756

More details:

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

2,3,6,7,10,11-Hexahydroxytriphenylene
2,3,6,7,10,11-Triphenylenehexol [ACD/Index Name] [ACD/IUPAC Name]
2,3,6,7,10,11-Triphénylènehexol [French] [ACD/IUPAC Name]
2,3,6,7,10,11-Triphenylenhexol [German] [ACD/IUPAC Name]
4877-80-9 [RN]
Triphenylene-2,3,6,7,10,11-hexaol
Triphenylene-2,3,6,7,10,11-hexol
[4877-80-9] [RN]
MFCD01321170 [MDL number]

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

    Density: 1.8±0.1 g/cm3
    Boiling Point: 776.3±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.8 mmHg at 25°C
    Enthalpy of Vaporization: 116.9±3.0 kJ/mol
    Flash Point: 374.5±26.1 °C
    Index of Refraction: 1.998
    Molar Refractivity: 91.1±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 6
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 1
    ACD/LogP: 1.90
    ACD/LogD (pH 5.5): 1.97
    ACD/BCF (pH 5.5): 18.35
    ACD/KOC (pH 5.5): 279.30
    ACD/LogD (pH 7.4): 1.93
    ACD/BCF (pH 7.4): 16.90
    ACD/KOC (pH 7.4): 257.19
    Polar Surface Area: 121 Å2
    Polarizability: 36.1±0.5 10-24cm3
    Surface Tension: 124.3±3.0 dyne/cm
    Molar Volume: 182.4±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) =  2.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  608.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  263.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.39E-016  (Modified Grain method)
    Subcooled liquid VP: 3.4E-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):  14.51
       log Kow used: 2.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.77489 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.36E-030  atm-m3/mole
   Group Method:   6.14E-030  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.467E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.64  (KowWin est)
  Log Kaw used:  -27.585  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  30.225
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6307
   Biowin2 (Non-Linear Model)     :   0.0018
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0215  (months      )
   Biowin4 (Primary Survey Model) :   2.9158  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1820
   Biowin6 (MITI Non-Linear Model):   0.0397
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7478
 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):  4.53E-011 Pa (3.4E-013 mm Hg)
  Log Koa (Koawin est  ): 30.225
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.62E+004 
       Octanol/air (Koa) model:  4.12E+017 
   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 = 200.8400 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.639 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    :  4.628E+006
      Log Koc:  6.665 

 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 = 1.333 (BCF = 21.51)
       log Kow used: 2.64 (estimated)

 Volatilization from Water:
    Henry LC:  6.14E-030 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.717E+026  hours   (7.155E+024 days)
    Half-Life from Model Lake : 1.873E+027  hours   (7.805E+025 days)

 Removal In Wastewater Treatment:
    Total removal:               3.56  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.46  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       1.6e-016        1.28         1000       
   Water     13.2            1.44e+003    1000       
   Soil      86.7            2.88e+003    1000       
   Sediment  0.149           1.3e+004     0          
     Persistence Time: 2.48e+003 hr

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