IP C22H12 structure – Flashcards
Flashcard maker : Richard Molina
Contents
| Molecular Formula | C22H12 |
| Average mass | 276.331 Da |
| Density | 1.4±0.1 g/cm3 |
| Boiling Point | 497.1±12.0 °C at 760 mmHg |
| Flash Point | 247.2±13.7 °C |
| Molar Refractivity | 100.8±0.3 cm3 |
| Polarizability | 40.0±0.5 10-24cm3 |
| Surface Tension | 74.2±3.0 dyne/cm |
| Molar Volume | 200.4±3.0 cm3 |
- Experimental data
- Predicted – ACD/Labs
- Predicted – EPISuite
- Predicted – ChemAxon
- Predicted – Mcule
- Experimental Physico-chemical Properties
- Gas Chromatography
Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module
| Density: | 1.4±0.1 g/cm3 |
| Boiling Point: | 497.1±12.0 °C at 760 mmHg |
| Vapour Pressure: | 0.0±0.6 mmHg at 25°C |
| Enthalpy of Vaporization: | 73.6±0.8 kJ/mol |
| Flash Point: | 247.2±13.7 °C |
| Index of Refraction: | 2.009 |
| Molar Refractivity: | 100.8±0.3 cm3 |
| #H bond acceptors: | 0 |
| #H bond donors: | 0 |
| #Freely Rotating Bonds: | 0 |
| #Rule of 5 Violations: | 1 |
| ACD/LogP: | 6.89 |
| ACD/LogD (pH 5.5): | 6.62 |
| ACD/BCF (pH 5.5): | 62972.36 |
| ACD/KOC (pH 5.5): | 94800.88 |
| ACD/LogD (pH 7.4): | 6.62 |
| ACD/BCF (pH 7.4): | 62972.36 |
| ACD/KOC (pH 7.4): | 94800.88 |
| Polar Surface Area: | 0 Å2 |
| Polarizability: | 40.0±0.5 10-24cm3 |
| Surface Tension: | 74.2±3.0 dyne/cm |
| Molar Volume: | 200.4±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) = 6.76 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 404.12 (Adapted Stein & Brown method) Melting Pt (deg C): 161.26 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.64E-007 (Modified Grain method) Subcooled liquid VP: 6.6E-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): 0.02786 log Kow used: 6.76 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0027243 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.27E-004 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.458E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.76 (KowWin est) Log Kaw used: -2.032 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.792 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6155 Biowin2 (Non-Linear Model) : 0.2830 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5863 (weeks-months) Biowin4 (Primary Survey Model) : 3.4476 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0306 Biowin6 (MITI Non-Linear Model): 0.0084 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1338 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): LOG BioHC Half-Life (days) : 2.3879 BioHC Half-Life (days) : 244.2805 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 0.00088 Pa (6.6E-006 mm Hg) Log Koa (Koawin est ): 8.792 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00341 Octanol/air (Koa) model: 0.000152 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.11 Mackay model : 0.214 Octanol/air (Koa) model: 0.012 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 446.5085 E-12 cm3/molecule-sec Half-Life = 0.024 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 17.247 Min Ozone Reaction: OVERALL Ozone Rate Constant = 20.599998 E-17 cm3/molecule-sec Half-Life = 0.056 Days (at 7E11 mol/cm3) Half-Life = 1.335 Hrs Fraction sorbed to airborne particulates (phi): 0.162 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5.975E+005 Log Koc: 5.776 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 = 4.507 (BCF = 3.213e+004) log Kow used: 6.76 (estimated) Volatilization from Water: Henry LC: 0.000227 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.995 hours Half-Life from Model Lake : 205 hours (8.543 days) Removal In Wastewater Treatment: Total removal: 93.71 percent Total biodegradation: 0.78 percent Total sludge adsorption: 92.90 percent Total to Air: 0.04 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.00708 0.402 1000 Water 2.3 900 1000 Soil 30.5 1.8e+003 1000 Sediment 67.2 8.1e+003 0 Persistence Time: 2.84e+003 hr
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