1H,3H-Benzo[5,10]anthra[2,1,9-def]isochromene-1,3-dione C22H10O3 structure

C22H10O3 structure
Molecular Formula C22H10O3
Average mass 322.313 Da
Density 1.5±0.1 g/cm3
Boiling Point 612.8±24.0 °C at 760 mmHg
Flash Point 320.9±20.1 °C
Molar Refractivity 99.7±0.3 cm3
Polarizability 39.5±0.5 10-24cm3
Surface Tension 84.5±3.0 dyne/cm
Molar Volume 209.2±3.0 cm3

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

Density: 1.5±0.1 g/cm3
Boiling Point: 612.8±24.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 91.0±3.0 kJ/mol
Flash Point: 320.9±20.1 °C
Index of Refraction: 1.932
Molar Refractivity: 99.7±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 4.71
ACD/LogD (pH 5.5): 5.00
ACD/BCF (pH 5.5): 3735.23
ACD/KOC (pH 5.5): 12550.44
ACD/LogD (pH 7.4): 5.00
ACD/BCF (pH 7.4): 3735.23
ACD/KOC (pH 7.4): 12550.44
Polar Surface Area: 43 Å2
Polarizability: 39.5±0.5 10-24cm3
Surface Tension: 84.5±3.0 dyne/cm
Molar Volume: 209.2±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) = 6.18
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 527.53 (Adapted Stein & Brown method)
Melting Pt (deg C): 225.46 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 3.89E-011 (Modified Grain method)
Subcooled liquid VP: 5.48E-009 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): 0.003681
log Kow used: 6.18 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.025147 mg/L
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 9.54E-010 atm-m3/mole
Group Method: Incomplete
Henrys LC [VP/WSol estimate using EPI values]: 4.482E-009 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 6.18 (KowWin est)
Log Kaw used: -7.409 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 13.589
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -0.0632
Biowin2 (Non-Linear Model) : 0.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.6875 (recalcitrant)
Biowin4 (Primary Survey Model) : 2.6805 (weeks-months)
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -0.1646
Biowin6 (MITI Non-Linear Model): 0.0038
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.1182
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): 7.31E-007 Pa (5.48E-009 mm Hg)
Log Koa (Koawin est ): 13.589
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 4.11 
Octanol/air (Koa) model: 9.53 
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.993 
Mackay model : 0.997 
Octanol/air (Koa) model: 0.999 
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 19.2119 E-12 cm3/molecule-sec
Half-Life = 0.557 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 6.681 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 5.372E+004
Log Koc: 4.730 
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 = 4.062 (BCF = 1.154e+004)
log Kow used: 6.18 (estimated)
Volatilization from Water:
Henry LC: 9.54E-010 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.102E+006 hours (4.591E+004 days)
Half-Life from Model Lake : 1.202E+007 hours (5.008E+005 days)
Removal In Wastewater Treatment:
Total removal: 92.79 percent
Total biodegradation: 0.77 percent
Total sludge adsorption: 92.01 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 0.0297 13.4 1000 
Water 1.18 4.32e+003 1000 
Soil 51.4 8.64e+003 1000 
Sediment 47.4 3.89e+004 0 
Persistence Time: 1.1e+004 hr

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