m-cyanoanisole C8H7NO structure – Flashcards
Flashcard maker : David Dunn
Contents
| Molecular Formula | C8H7NO |
| Average mass | 133.147 Da |
| Density | 1.1±0.1 g/cm3 |
| Boiling Point | 233.2±0.0 °C at 760 mmHg |
| Flash Point | 105.0±0.0 °C |
| Molar Refractivity | 37.7±0.4 cm3 |
| Polarizability | 14.9±0.5 10-24cm3 |
| Surface Tension | 41.8±5.0 dyne/cm |
| Molar Volume | 122.6±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: | 1.1±0.1 g/cm3 |
| Boiling Point: | 233.2±0.0 °C at 760 mmHg |
| Vapour Pressure: | 0.1±0.4 mmHg at 25°C |
| Enthalpy of Vaporization: | 47.0±3.0 kJ/mol |
| Flash Point: | 105.0±0.0 °C |
| Index of Refraction: | 1.527 |
| Molar Refractivity: | 37.7±0.4 cm3 |
| #H bond acceptors: | 2 |
| #H bond donors: | 0 |
| #Freely Rotating Bonds: | 2 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 1.45 |
| ACD/LogD (pH 5.5): | 1.71 |
| ACD/BCF (pH 5.5): | 11.64 |
| ACD/KOC (pH 5.5): | 201.66 |
| ACD/LogD (pH 7.4): | 1.71 |
| ACD/BCF (pH 7.4): | 11.64 |
| ACD/KOC (pH 7.4): | 201.66 |
| Polar Surface Area: | 33 Å2 |
| Polarizability: | 14.9±0.5 10-24cm3 |
| Surface Tension: | 41.8±5.0 dyne/cm |
| Molar Volume: | 122.6±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) = 1.62 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 230.92 (Adapted Stein & Brown method) Melting Pt (deg C): 27.05 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.0675 (Modified Grain method) Subcooled liquid VP: 0.0704 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): 2003 log Kow used: 1.62 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 317.27 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.08E-006 atm-m3/mole Group Method: 3.62E-005 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 5.904E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.62 (KowWin est) Log Kaw used: -3.900 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 5.520 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1231 Biowin2 (Non-Linear Model) : 0.9997 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7644 (weeks ) Biowin4 (Primary Survey Model) : 3.6676 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6162 Biowin6 (MITI Non-Linear Model): 0.6766 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5528 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): 9.39 Pa (0.0704 mm Hg) Log Koa (Koawin est ): 5.520 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.2E-007 Octanol/air (Koa) model: 8.13E-008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1.15E-005 Mackay model : 2.56E-005 Octanol/air (Koa) model: 6.5E-006 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 3.6445 E-12 cm3/molecule-sec Half-Life = 2.935 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 35.218 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1.86E-005 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 69.86 Log Koc: 1.844 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 = 0.548 (BCF = 3.533) log Kow used: 1.62 (estimated) Volatilization from Water: Henry LC: 3.62E-005 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 19.84 hours Half-Life from Model Lake : 313.2 hours (13.05 days) Removal In Wastewater Treatment: Total removal: 3.91 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.89 percent Total to Air: 1.93 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 5.9 70.4 1000 Water 35.6 360 1000 Soil 58.4 720 1000 Sediment 0.0907 3.24e+003 0 Persistence Time: 360 hr
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