2,5-dihydrotoluene C7H10 structure – Flashcards
Flashcard maker : William Hopper
Contents
| Molecular Formula | C7H10 |
| Average mass | 94.154 Da |
| Density | 0.8±0.1 g/cm3 |
| Boiling Point | 111.6±15.0 °C at 760 mmHg |
| Flash Point | 10.6±0.0 °C |
| Molar Refractivity | 31.6±0.3 cm3 |
| Polarizability | 12.5±0.5 10-24cm3 |
| Surface Tension | 26.6±3.0 dyne/cm |
| Molar Volume | 111.0±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: | 0.8±0.1 g/cm3 |
| Boiling Point: | 111.6±15.0 °C at 760 mmHg |
| Vapour Pressure: | 26.5±0.1 mmHg at 25°C |
| Enthalpy of Vaporization: | 33.6±0.8 kJ/mol |
| Flash Point: | 10.6±0.0 °C |
| Index of Refraction: | 1.481 |
| Molar Refractivity: | 31.6±0.3 cm3 |
| #H bond acceptors: | 0 |
| #H bond donors: | 0 |
| #Freely Rotating Bonds: | 0 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 2.89 |
| ACD/LogD (pH 5.5): | 2.89 |
| ACD/BCF (pH 5.5): | 93.22 |
| ACD/KOC (pH 5.5): | 894.08 |
| ACD/LogD (pH 7.4): | 2.89 |
| ACD/BCF (pH 7.4): | 93.22 |
| ACD/KOC (pH 7.4): | 894.08 |
| Polar Surface Area: | 0 Å2 |
| Polarizability: | 12.5±0.5 10-24cm3 |
| Surface Tension: | 26.6±3.0 dyne/cm |
| Molar Volume: | 111.0±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) = 3.29 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 117.82 (Adapted Stein & Brown method) Melting Pt (deg C): -61.86 (Mean or Weighted MP) VP(mm Hg,25 deg C): 20.6 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 54.36 log Kow used: 3.29 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 604.96 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.62E-001 atm-m3/mole Group Method: 1.99E-002 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 4.695E-002 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.29 (KowWin est) Log Kaw used: 0.821 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 2.469 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7027 Biowin2 (Non-Linear Model) : 0.8418 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9911 (weeks ) Biowin4 (Primary Survey Model) : 3.7119 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4905 Biowin6 (MITI Non-Linear Model): 0.5952 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2959 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): LOG BioHC Half-Life (days) : 0.5505 BioHC Half-Life (days) : 3.5523 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 2.57E+003 Pa (19.3 mm Hg) Log Koa (Koawin est ): 2.469 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.17E-009 Octanol/air (Koa) model: 7.23E-011 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 4.21E-008 Mackay model : 9.33E-008 Octanol/air (Koa) model: 5.78E-009 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 145.3040 E-12 cm3/molecule-sec Half-Life = 0.074 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.883 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 63.000000 E-17 cm3/molecule-sec Half-Life = 0.018 Days (at 7E11 mol/cm3) Half-Life = 26.194 Min Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 6.77E-008 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 268 Log Koc: 2.428 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 = 1.836 (BCF = 68.48) log Kow used: 3.29 (estimated) Volatilization from Water: Henry LC: 0.0199 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 1.019 hours Half-Life from Model Lake : 92.48 hours (3.853 days) Removal In Wastewater Treatment: Total removal: 88.96 percent Total biodegradation: 0.04 percent Total sludge adsorption: 5.04 percent Total to Air: 83.88 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.294 0.35 1000 Water 47.9 360 1000 Soil 50.5 720 1000 Sediment 1.39 3.24e+003 0 Persistence Time: 129 hr
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