3-Tolunitrile C8H7N structure – Flashcards
Flashcard maker : Noel Macdonald
Contents
| Molecular Formula | C8H7N |
| Average mass | 117.148 Da |
| Density | 1.0±0.1 g/cm3 |
| Boiling Point | 213.8±9.0 °C at 760 mmHg |
| Flash Point | 86.7±0.0 °C |
| Molar Refractivity | 35.9±0.4 cm3 |
| Polarizability | 14.2±0.5 10-24cm3 |
| Surface Tension | 39.6±5.0 dyne/cm |
| Molar Volume | 116.1±5.0 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: | 1.0±0.1 g/cm3 |
| Boiling Point: | 213.8±9.0 °C at 760 mmHg |
| Vapour Pressure: | 0.2±0.4 mmHg at 25°C |
| Enthalpy of Vaporization: | 45.0±3.0 kJ/mol |
| Flash Point: | 86.7±0.0 °C |
| Index of Refraction: | 1.531 |
| Molar Refractivity: | 35.9±0.4 cm3 |
| #H bond acceptors: | 1 |
| #H bond donors: | 0 |
| #Freely Rotating Bonds: | 1 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 2.12 |
| ACD/LogD (pH 5.5): | 2.27 |
| ACD/BCF (pH 5.5): | 31.48 |
| ACD/KOC (pH 5.5): | 411.10 |
| ACD/LogD (pH 7.4): | 2.27 |
| ACD/BCF (pH 7.4): | 31.48 |
| ACD/KOC (pH 7.4): | 411.10 |
| Polar Surface Area: | 24 Å2 |
| Polarizability: | 14.2±0.5 10-24cm3 |
| Surface Tension: | 39.6±5.0 dyne/cm |
| Molar Volume: | 116.1±5.0 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) = 2.09 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 211.26 (Adapted Stein & Brown method) Melting Pt (deg C): 10.19 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.187 (Mean VP of Antoine & Grain methods) MP (exp database): -23 deg C BP (exp database): 213 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 921.2 log Kow used: 2.09 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 176.96 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.74E-005 atm-m3/mole Group Method: 4.77E-005 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 3.129E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.09 (KowWin est) Log Kaw used: -2.630 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 4.720 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0534 Biowin2 (Non-Linear Model) : 0.9986 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7831 (weeks ) Biowin4 (Primary Survey Model) : 3.5450 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5096 Biowin6 (MITI Non-Linear Model): 0.5412 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0826 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 23.1 Pa (0.173 mm Hg) Log Koa (Koawin est ): 4.720 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.3E-007 Octanol/air (Koa) model: 1.29E-008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 4.7E-006 Mackay model : 1.04E-005 Octanol/air (Koa) model: 1.03E-006 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 0.8023 E-12 cm3/molecule-sec Half-Life = 13.331 Days (12-hr day; 1.5E6 OH/cm3) Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 7.55E-006 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 159 Log Koc: 2.201 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 = 0.907 (BCF = 8.076) log Kow used: 2.09 (estimated) Volatilization from Water: Henry LC: 4.77E-005 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 14.39 hours Half-Life from Model Lake : 247.7 hours (10.32 days) Removal In Wastewater Treatment: Total removal: 4.78 percent Total biodegradation: 0.09 percent Total sludge adsorption: 2.20 percent Total to Air: 2.49 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 8.13 320 1000 Water 28.5 360 1000 Soil 63.3 720 1000 Sediment 0.111 3.24e+003 0 Persistence Time: 411 hr
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