BI-P-TOLYL C14H14 structure – Flashcards
Flashcard maker : Lewis Edwards
Contents
| Molecular Formula | C14H14 |
| Average mass | 182.261 Da |
| Density | 1.0±0.1 g/cm3 |
| Boiling Point | 295.0±0.0 °C at 760 mmHg |
| Flash Point | 129.6±11.1 °C |
| Molar Refractivity | 60.5±0.3 cm3 |
| Polarizability | 24.0±0.5 10-24cm3 |
| Surface Tension | 35.1±3.0 dyne/cm |
| Molar Volume | 187.3±3.0 cm3 |
- Experimental data
- Predicted – ACD/Labs
- Predicted – EPISuite
- Predicted – ChemAxon
- Predicted – Mcule
- Experimental Physico-chemical Properties
- Predicted Physico-chemical Properties
- Miscellaneous
- Gas Chromatography
Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module
| Density: | 1.0±0.1 g/cm3 |
| Boiling Point: | 295.0±0.0 °C at 760 mmHg |
| Vapour Pressure: | 0.0±0.3 mmHg at 25°C |
| Enthalpy of Vaporization: | 51.3±0.8 kJ/mol |
| Flash Point: | 129.6±11.1 °C |
| Index of Refraction: | 1.559 |
| Molar Refractivity: | 60.5±0.3 cm3 |
| #H bond acceptors: | 0 |
| #H bond donors: | 0 |
| #Freely Rotating Bonds: | 1 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 4.90 |
| ACD/LogD (pH 5.5): | 5.10 |
| ACD/BCF (pH 5.5): | 4450.77 |
| ACD/KOC (pH 5.5): | 14227.99 |
| ACD/LogD (pH 7.4): | 5.10 |
| ACD/BCF (pH 7.4): | 4450.77 |
| ACD/KOC (pH 7.4): | 14227.99 |
| Polar Surface Area: | 0 Å2 |
| Polarizability: | 24.0±0.5 10-24cm3 |
| Surface Tension: | 35.1±3.0 dyne/cm |
| Molar Volume: | 187.3±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) = 4.85 Log Kow (Exper. database match) = 5.09 Exper. Ref: Doucette,WJ & Andren,AW (1987) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 303.29 (Adapted Stein & Brown method) Melting Pt (deg C): 57.84 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000256 (Modified Grain method) MP (exp database): 125 deg C BP (exp database): 295 deg C Subcooled liquid VP: 0.00254 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): 2.415 log Kow used: 5.09 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 0.175 mg/L (25 deg C) Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.0487 mg/L Wat Sol (Exper. database match) = 0.17 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.04E-004 atm-m3/mole Group Method: 4.88E-004 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 2.542E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.09 (exp database) Log Kaw used: -1.686 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.776 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7701 Biowin2 (Non-Linear Model) : 0.8285 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6467 (weeks-months) Biowin4 (Primary Survey Model) : 3.4477 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3186 Biowin6 (MITI Non-Linear Model): 0.2386 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6709 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): LOG BioHC Half-Life (days) : 1.4812 BioHC Half-Life (days) : 30.2845 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 0.339 Pa (0.00254 mm Hg) Log Koa (Koawin est ): 6.776 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 8.86E-006 Octanol/air (Koa) model: 1.47E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00032 Mackay model : 0.000708 Octanol/air (Koa) model: 0.000117 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 8.5768 E-12 cm3/molecule-sec Half-Life = 1.247 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 14.965 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.000514 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.64E+004 Log Koc: 4.215 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 = 3.219 (BCF = 1657) log Kow used: 5.09 (expkow database) Volatilization from Water: Henry LC: 0.000488 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 2.997 hours Half-Life from Model Lake : 145.9 hours (6.079 days) Removal In Wastewater Treatment: Total removal: 81.49 percent Total biodegradation: 0.66 percent Total sludge adsorption: 77.88 percent Total to Air: 2.94 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 1.16 29.9 1000 Water 7.58 900 1000 Soil 70.2 1.8e+003 1000 Sediment 21 8.1e+003 0 Persistence Time: 1.23e+003 hr
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