Dibenzo[ghi,mno]fluoranthene C20H10 structure

C20H10 structure
Molecular Formula C20H10
Average mass 250.293 Da
Density 1.5±0.1 g/cm3
Boiling Point 438.0±12.0 °C at 760 mmHg
Flash Point 210.1±13.7 °C
Molar Refractivity 93.5±0.3 cm3
Polarizability 37.1±0.5 10-24cm3
Surface Tension 85.8±3.0 dyne/cm
Molar Volume 170.6±3.0 cm3

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

Density: 1.5±0.1 g/cm3
Boiling Point: 438.0±12.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 66.8±0.8 kJ/mol
Flash Point: 210.1±13.7 °C
Index of Refraction: 2.154
Molar Refractivity: 93.5±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 1
ACD/LogP: 6.15
ACD/LogD (pH 5.5): 6.21
ACD/BCF (pH 5.5): 31031.56
ACD/KOC (pH 5.5): 57123.83
ACD/LogD (pH 7.4): 6.21
ACD/BCF (pH 7.4): 31031.56
ACD/KOC (pH 7.4): 57123.83
Polar Surface Area: 0 Å2
Polarizability: 37.1±0.5 10-24cm3
Surface Tension: 85.8±3.0 dyne/cm
Molar Volume: 170.6±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) = 5.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 422.63 (Adapted Stein & Brown method)
 Melting Pt (deg C): 159.25 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 9.8E-008 (Modified Grain method)
 Subcooled liquid VP: 2.33E-006 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): 0.05271
 log Kow used: 5.31 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 0.0023644 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.73E-007 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 6.123E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 5.31 (KowWin est)
 Log Kaw used: -5.150 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 10.460
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : -0.0294
 Biowin2 (Non-Linear Model) : 0.0000
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 1.8445 (months )
 Biowin4 (Primary Survey Model) : 2.7829 (weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.0426
 Biowin6 (MITI Non-Linear Model): 0.0239
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.0744
 Ready Biodegradability Prediction: NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
 LOG BioHC Half-Life (days) : 2.7664
 BioHC Half-Life (days) : 584.0189

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
 Vapor pressure (liquid/subcooled): 0.000311 Pa (2.33E-006 mm Hg)
 Log Koa (Koawin est ): 10.460
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.00966 
 Octanol/air (Koa) model: 0.00708 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.259 
 Mackay model : 0.436 
 Octanol/air (Koa) model: 0.362 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 64.8383 E-12 cm3/molecule-sec
 Half-Life = 0.165 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 1.980 Hrs
 Ozone Reaction:
 OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec
 Half-Life = 0.546 Days (at 7E11 mol/cm3)
 Half-Life = 13.097 Hrs
 Fraction sorbed to airborne particulates (phi): 0.347 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 6.515E+005
 Log Koc: 5.814 

 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 = 3.389 (BCF = 2447)
 log Kow used: 5.31 (estimated)

 Volatilization from Water:
 Henry LC: 1.73E-007 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 5356 hours (223.2 days)
 Half-Life from Model Lake : 5.856E+004 hours (2440 days)

 Removal In Wastewater Treatment:
 Total removal: 85.36 percent
 Total biodegradation: 0.73 percent
 Total sludge adsorption: 84.63 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 0.0481 3.04 1000 
 Water 6.53 1.44e+003 1000 
 Soil 55 2.88e+003 1000 
 Sediment 38.4 1.3e+004 0 
 Persistence Time: 2.69e+003 hr




 

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