hexahydroxytriphenylene C18H12O6 structure

Flashcard maker : Lily Taylor

C18H12O6 structure
Molecular Formula C18H12O6
Average mass 324.284 Da
Density 1.8┬▒0.1 g/cm3
Boiling Point 789.3┬▒55.0 °C at 760 mmHg
Flash Point 380.4┬▒26.1 °C
Molar Refractivity 91.1┬▒0.3 cm3
Polarizability 36.1┬▒0.5 10-24cm3
Surface Tension 124.3┬▒3.0 dyne/cm
Molar Volume 182.4┬▒3.0 cm3
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon

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

Density: 1.8┬▒0.1 g/cm3
Boiling Point: 789.3┬▒55.0 °C at 760 mmHg
Vapour Pressure: 0.0┬▒2.9 mmHg at 25°C
Enthalpy of Vaporization: 118.8┬▒3.0 kJ/mol
Flash Point: 380.4┬▒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: 1.94
ACD/LogD (pH 5.5): 2.12
ACD/BCF (pH 5.5): 24.14
ACD/KOC (pH 5.5): 339.75
ACD/LogD (pH 7.4): 2.07
ACD/BCF (pH 7.4): 21.34
ACD/KOC (pH 7.4): 300.31
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 AgencyÔÇÖs EPISuite™

 Log Octanol-Water Partition Coef (SRC):
 Log Kow (KOWWIN v1.67 estimate) = 3.06

 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): 6.332
 log Kow used: 3.06 (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:

 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]: 5.654E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 3.06 (KowWin est)
 Log Kaw used: -27.585 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 30.645
 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 ): 30.645
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 6.62E+004 
 Octanol/air (Koa) model: 1.08E+018 
 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 : 5.025E+006
 Log Koc: 6.701 

 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 = 1.657 (BCF = 45.43)
 log Kow used: 3.06 (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: 6.23 percent
 Total biodegradation: 0.13 percent
 Total sludge adsorption: 6.11 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 1.47e-016 1.28 1000 
 Water 10.4 1.44e+003 1000 
 Soil 89.3 2.88e+003 1000 
 Sediment 0.302 1.3e+004 0 
 Persistence Time: 2.71e+003 hr


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