3-Methylcholanthrene C21H16 structure – Flashcards
Flashcard maker : Jay Barber
Contents
| Molecular Formula | C21H16 |
| Average mass | 268.352 Da |
| Density | 1.2±0.1 g/cm3 |
| Boiling Point | 506.4±30.0 °C at 760 mmHg |
| Flash Point | 253.2±18.7 °C |
| Molar Refractivity | 92.2±0.3 cm3 |
| Polarizability | 36.5±0.5 10-24cm3 |
| Surface Tension | 56.9±3.0 dyne/cm |
| Molar Volume | 219.4±3.0 cm3 |
- Experimental data
- Predicted – ACD/Labs
- Predicted – EPISuite
- Predicted – ChemAxon
- Experimental Physico-chemical Properties
- Miscellaneous
- Gas Chromatography
Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module
| Density: | 1.2±0.1 g/cm3 |
| Boiling Point: | 506.4±30.0 °C at 760 mmHg |
| Vapour Pressure: | 0.0±0.6 mmHg at 25°C |
| Enthalpy of Vaporization: | 74.7±0.8 kJ/mol |
| Flash Point: | 253.2±18.7 °C |
| Index of Refraction: | 1.781 |
| Molar Refractivity: | 92.2±0.3 cm3 |
| #H bond acceptors: | 0 |
| #H bond donors: | 0 |
| #Freely Rotating Bonds: | 0 |
| #Rule of 5 Violations: | 1 |
| ACD/LogP: | 7.11 |
| ACD/LogD (pH 5.5): | 6.35 |
| ACD/BCF (pH 5.5): | 39281.69 |
| ACD/KOC (pH 5.5): | 67624.55 |
| ACD/LogD (pH 7.4): | 6.35 |
| ACD/BCF (pH 7.4): | 39281.69 |
| ACD/KOC (pH 7.4): | 67624.55 |
| Polar Surface Area: | 0 Å2 |
| Polarizability: | 36.5±0.5 10-24cm3 |
| Surface Tension: | 56.9±3.0 dyne/cm |
| Molar Volume: | 219.4±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) = 7.05 Log Kow (Exper. database match) = 6.42 Exper. Ref: Hansch,C et al. (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 438.26 (Adapted Stein & Brown method) Melting Pt (deg C): 167.01 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.34E-008 (Modified Grain method) MP (exp database): 180 deg C BP (exp database): 280 @ 80 mm Hg deg C VP (exp database): 4.30E-08 mm Hg at 25 deg C Subcooled liquid VP: 1.47E-006 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): 0.004768 log Kow used: 6.42 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 0.0029 mg/L (25 deg C) Exper. Ref: MACKAY,D & SHIU,WY (1977) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.00064959 mg/L Wat Sol (Exper. database match) = 0.00 Exper. Ref: MACKAY,D & SHIU,WY (1977) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.97E-006 atm-m3/mole Group Method: 3.01E-007 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.733E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.42 (exp database) Log Kaw used: -3.916 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.336 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1265 Biowin2 (Non-Linear Model) : 0.0001 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5822 (recalcitrant) Biowin4 (Primary Survey Model) : 2.5527 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0822 Biowin6 (MITI Non-Linear Model): 0.0166 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6381 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): LOG BioHC Half-Life (days) : 2.3913 BioHC Half-Life (days) : 246.2261 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 0.000196 Pa (1.47E-006 mm Hg) Log Koa (Koawin est ): 10.336 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0153 Octanol/air (Koa) model: 0.00532 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.356 Mackay model : 0.55 Octanol/air (Koa) model: 0.299 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 201.6065 E-12 cm3/molecule-sec Half-Life = 0.053 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.637 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.453 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.301E+006 Log Koc: 6.114 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 = 4.243 (BCF = 1.751e+004) log Kow used: 6.42 (expkow database) Volatilization from Water: Henry LC: 3.01E-007 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 3188 hours (132.8 days) Half-Life from Model Lake : 3.492E+004 hours (1455 days) Removal In Wastewater Treatment: Total removal: 93.31 percent Total biodegradation: 0.77 percent Total sludge adsorption: 92.54 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 0.00583 1.27 1000 Water 1.1 4.32e+003 1000 Soil 43.2 8.64e+003 1000 Sediment 55.7 3.89e+004 0 Persistence Time: 9.92e+003 hr
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