4-Acetotoluide C9H11NO structure – Flashcards
Flashcard maker : Collin Foley
Contents
| Molecular Formula | C9H11NO |
| Average mass | 149.190 Da |
| Density | 1.1±0.1 g/cm3 |
| Boiling Point | 307.8±11.0 °C at 760 mmHg |
| Flash Point | 177.7±4.2 °C |
| Molar Refractivity | 45.3±0.3 cm3 |
| Polarizability | 18.0±0.5 10-24cm3 |
| Surface Tension | 39.8±3.0 dyne/cm |
| Molar Volume | 138.8±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: | 1.1±0.1 g/cm3 |
| Boiling Point: | 307.8±11.0 °C at 760 mmHg |
| Vapour Pressure: | 0.0±0.7 mmHg at 25°C |
| Enthalpy of Vaporization: | 54.8±3.0 kJ/mol |
| Flash Point: | 177.7±4.2 °C |
| Index of Refraction: | 1.567 |
| Molar Refractivity: | 45.3±0.3 cm3 |
| #H bond acceptors: | 2 |
| #H bond donors: | 1 |
| #Freely Rotating Bonds: | 1 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 1.54 |
| ACD/LogD (pH 5.5): | 1.48 |
| ACD/BCF (pH 5.5): | 7.88 |
| ACD/KOC (pH 5.5): | 152.54 |
| ACD/LogD (pH 7.4): | 1.48 |
| ACD/BCF (pH 7.4): | 7.88 |
| ACD/KOC (pH 7.4): | 152.55 |
| Polar Surface Area: | 29 Å2 |
| Polarizability: | 18.0±0.5 10-24cm3 |
| Surface Tension: | 39.8±3.0 dyne/cm |
| Molar Volume: | 138.8±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) = 1.65 Log Kow (Exper. database match) = 1.70 Exper. Ref: Nakagawa,Y et al. (1992) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 314.96 (Adapted Stein & Brown method) Melting Pt (deg C): 95.36 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.83E-005 (Modified Grain method) MP (exp database): 152 deg C BP (exp database): 307 deg C Subcooled liquid VP: 0.00134 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): 2703 log Kow used: 1.70 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 1200 mg/L (25 deg C) Exper. Ref: BEILSTEIN Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2450.9 mg/L Wat Sol (Exper. database match) = 1200.00 Exper. Ref: BEILSTEIN ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.81E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.960E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.70 (exp database) Log Kaw used: -6.555 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.255 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9413 Biowin2 (Non-Linear Model) : 0.9846 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7404 (weeks-months) Biowin4 (Primary Survey Model) : 3.7694 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4697 Biowin6 (MITI Non-Linear Model): 0.4779 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5649 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 0.179 Pa (0.00134 mm Hg) Log Koa (Koawin est ): 8.255 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.68E-005 Octanol/air (Koa) model: 4.42E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000606 Mackay model : 0.00134 Octanol/air (Koa) model: 0.00352 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 15.4589 E-12 cm3/molecule-sec Half-Life = 0.692 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 8.303 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.000974 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 61.72 Log Koc: 1.790 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 = 0.609 (BCF = 4.064) log Kow used: 1.70 (expkow database) Volatilization from Water: Henry LC: 6.81E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.05E+005 hours (4376 days) Half-Life from Model Lake : 1.146E+006 hours (4.774E+004 days) Removal In Wastewater Treatment: Total removal: 2.05 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.95 percent Total to Air: 0.00 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.068 16.6 1000 Water 29.5 900 1000 Soil 70.3 1.8e+003 1000 Sediment 0.0852 8.1e+003 0 Persistence Time: 1.21e+003 hr
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