BENZO(K)FLUORANTHENE C20H12 structure – Flashcards
Contents
| Molecular Formula | C20H12 |
| Average mass | 252.309 Da |
| Density | 1.3±0.1 g/cm3 |
| Boiling Point | 480.0±0.0 °C at 760 mmHg |
| Flash Point | 228.6±13.7 °C |
| Molar Refractivity | 90.3±0.3 cm3 |
| Polarizability | 35.8±0.5 10-24cm3 |
| Surface Tension | 63.5±3.0 dyne/cm |
| Molar Volume | 196.1±3.0 cm3 |
- Experimental data
- Predicted – ACD/Labs
- Predicted – EPISuite
- Predicted – ChemAxon
- Predicted – Mcule
- Experimental Physico-chemical Properties
- Miscellaneous
- Gas Chromatography
Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module
| Density: | 1.3±0.1 g/cm3 |
| Boiling Point: | 480.0±0.0 °C at 760 mmHg |
| Vapour Pressure: | 0.0±0.6 mmHg at 25°C |
| Enthalpy of Vaporization: | 71.6±0.8 kJ/mol |
| Flash Point: | 228.6±13.7 °C |
| Index of Refraction: | 1.887 |
| Molar Refractivity: | 90.3±0.3 cm3 |
| #H bond acceptors: | 0 |
| #H bond donors: | 0 |
| #Freely Rotating Bonds: | 0 |
| #Rule of 5 Violations: | 1 |
| ACD/LogP: | 6.40 |
| ACD/LogD (pH 5.5): | 6.18 |
| ACD/BCF (pH 5.5): | 29217.36 |
| ACD/KOC (pH 5.5): | 54713.00 |
| ACD/LogD (pH 7.4): | 6.18 |
| ACD/BCF (pH 7.4): | 29217.36 |
| ACD/KOC (pH 7.4): | 54713.00 |
| Polar Surface Area: | 0 Å2 |
| Polarizability: | 35.8±0.5 10-24cm3 |
| Surface Tension: | 63.5±3.0 dyne/cm |
| Molar Volume: | 196.1±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) = 6.11
Log Kow (Exper. database match) = 6.11
Exper. Ref: De Maagd,PG et al. (1998)Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 442.75 (Adapted Stein & Brown method)
Melting Pt (deg C): 169.41 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 7.85E-010 (Modified Grain method)
MP (exp database): 217 deg C
BP (exp database): 480 deg C
VP (exp database): 9.65E-10 mm Hg at 25 deg C
Subcooled liquid VP: 7.65E-008 mm Hg (25 deg C, exp database VP )Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 0.01079
log Kow used: 6.11 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 0.0008 mg/L (25 deg C)
Exper. Ref: PEARLMAN,RS ET AL. (1984)Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.0020006 mg/L
Wat Sol (Exper. database match) = 0.00
Exper. Ref: PEARLMAN,RS ET AL. (1984)ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Neutral OrganicsHenrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 8.10E-007 atm-m3/mole
Group Method: 2.03E-007 atm-m3/mole
Exper Database: 5.84E-07 atm-m3/mole
Henrys LC [VP/WSol estimate using EPI values]: 2.415E-008 atm-m3/moleLog Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 6.11 (exp database)
Log Kaw used: -4.622 (exp database)
Log Koa (KOAWIN v1.10 estimate): 10.732
Log Koa (experimental database): NoneProbability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -0.0299
Biowin2 (Non-Linear Model) : 0.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.8422 (months )
Biowin4 (Primary Survey Model) : 2.7815 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.0601
Biowin6 (MITI Non-Linear Model): 0.0350
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.3091
Ready Biodegradability Prediction: NOHydrocarbon Biodegradation (BioHCwin v1.01):
LOG BioHC Half-Life (days) : 2.4544
BioHC Half-Life (days) : 284.7408Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 1.02E-005 Pa (7.65E-008 mm Hg)
Log Koa (Koawin est ): 10.732
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.294
Octanol/air (Koa) model: 0.0132
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.914
Mackay model : 0.959
Octanol/air (Koa) model: 0.514Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 53.6147 E-12 cm3/molecule-sec
Half-Life = 0.199 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.394 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi): 0.937 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidationSoil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 7.868E+005
Log Koc: 5.896Aqueous 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 = 4.005 (BCF = 1.011e+004)
log Kow used: 6.11 (expkow database)Volatilization from Water:
Henry LC: 5.84E-007 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 1594 hours (66.42 days)
Half-Life from Model Lake : 1.752E+004 hours (730.1 days)Removal In Waste
