2,3-Dimethyl-9,10-anthraquinone C16H12O2 structure

C16H12O2 structure
Molecular Formula C16H12O2
Average mass 236.265 Da
Density 1.2±0.1 g/cm3
Boiling Point 421.0±45.0 °C at 760 mmHg
Flash Point 157.4±25.7 °C
Molar Refractivity 68.3±0.3 cm3
Polarizability 27.1±0.5 10-24cm3
Surface Tension 50.7±3.0 dyne/cm
Molar Volume 191.6±3.0 cm3

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

Density: 1.2±0.1 g/cm3
Boiling Point: 421.0±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 67.5±3.0 kJ/mol
Flash Point: 157.4±25.7 °C
Index of Refraction: 1.632
Molar Refractivity: 68.3±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 4.30
ACD/LogD (pH 5.5): 4.11
ACD/BCF (pH 5.5): 777.52
ACD/KOC (pH 5.5): 4081.04
ACD/LogD (pH 7.4): 4.11
ACD/BCF (pH 7.4): 777.52
ACD/KOC (pH 7.4): 4081.04
Polar Surface Area: 34 Å2
Polarizability: 27.1±0.5 10-24cm3
Surface Tension: 50.7±3.0 dyne/cm
Molar Volume: 191.6±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) = 4.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 386.78 (Adapted Stein & Brown method)
 Melting Pt (deg C): 142.14 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 1.85E-007 (Modified Grain method)
 MP (exp database): 210.8 deg C
 Subcooled liquid VP: 1.74E-005 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): 0.3535
 log Kow used: 4.44 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 0.1363 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 3.87E-009 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 1.627E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 4.44 (KowWin est)
 Log Kaw used: -6.801 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 11.241
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.7581
 Biowin2 (Non-Linear Model) : 0.4755
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.4824 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.3254 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.3769
 Biowin6 (MITI Non-Linear Model): 0.2153
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -1.2638
 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): 0.00232 Pa (1.74E-005 mm Hg)
 Log Koa (Koawin est ): 11.241
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.00129 
 Octanol/air (Koa) model: 0.0428 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.0446 
 Mackay model : 0.0938 
 Octanol/air (Koa) model: 0.774 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 3.4188 E-12 cm3/molecule-sec
 Half-Life = 3.129 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 37.543 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.0692 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 497.4
 Log Koc: 2.697 

 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 = 1.878 (BCF = 75.51)
 log Kow used: 4.44 (estimated)

 Volatilization from Water:
 Henry LC: 3.87E-009 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 2.325E+005 hours (9689 days)
 Half-Life from Model Lake : 2.537E+006 hours (1.057E+005 days)

 Removal In Wastewater Treatment:
 Total removal: 52.84 percent
 Total biodegradation: 0.50 percent
 Total sludge adsorption: 52.34 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 0.0342 75.1 1000 
 Water 10.3 900 1000 
 Soil 83 1.8e+003 1000 
 Sediment 6.72 8.1e+003 0 
 Persistence Time: 1.94e+003 hr




 

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