Acetanilide C8H9NO structure – Flashcards
Flashcard maker : Cindy Krause
Contents
| Molecular Formula | C8H9NO |
| Average mass | 135.163 Da |
| Density | 1.1±0.1 g/cm3 |
| Boiling Point | 304.5±11.0 °C at 760 mmHg |
| Flash Point | 173.9±0.0 °C |
| Molar Refractivity | 40.5±0.3 cm3 |
| Polarizability | 16.1±0.5 10-24cm3 |
| Surface Tension | 41.5±3.0 dyne/cm |
| Molar Volume | 122.5±3.0 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: | 304.5±11.0 °C at 760 mmHg |
| Vapour Pressure: | 0.0±0.6 mmHg at 25°C |
| Enthalpy of Vaporization: | 54.5±3.0 kJ/mol |
| Flash Point: | 173.9±0.0 °C |
| Index of Refraction: | 1.576 |
| Molar Refractivity: | 40.5±0.3 cm3 |
| #H bond acceptors: | 2 |
| #H bond donors: | 1 |
| #Freely Rotating Bonds: | 1 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 1.08 |
| ACD/LogD (pH 5.5): | 1.24 |
| ACD/BCF (pH 5.5): | 5.12 |
| ACD/KOC (pH 5.5): | 112.09 |
| ACD/LogD (pH 7.4): | 1.24 |
| ACD/BCF (pH 7.4): | 5.12 |
| ACD/KOC (pH 7.4): | 112.10 |
| Polar Surface Area: | 29 Å2 |
| Polarizability: | 16.1±0.5 10-24cm3 |
| Surface Tension: | 41.5±3.0 dyne/cm |
| Molar Volume: | 122.5±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) = 1.10 Log Kow (Exper. database match) = 1.16 Exper. Ref: Hansch,C et al. (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 300.79 (Adapted Stein & Brown method) Melting Pt (deg C): 83.20 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000207 (Modified Grain method) MP (exp database): 114.3 deg C BP (exp database): 304 deg C VP (exp database): 2.00E-04 mm Hg at 25 deg C Subcooled liquid VP: 0.00153 mm Hg (25 deg C, exp database VP ) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 8958 log Kow used: 1.16 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 6390 mg/L (25 deg C) Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 7444.1 mg/L Wat Sol (Exper. database match) = 6390.00 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 : 6.17E-009 atm-m3/mole Group Method: Incomplete Exper Database: 5.57E-09 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 4.110E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.16 (exp database) Log Kaw used: -6.643 (exp database) Log Koa (KOAWIN v1.10 estimate): 7.803 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0214 Biowin2 (Non-Linear Model) : 0.9962 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8683 (weeks ) Biowin4 (Primary Survey Model) : 3.8630 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4781 Biowin6 (MITI Non-Linear Model): 0.5323 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0703 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): 0.204 Pa (0.00153 mm Hg) Log Koa (Koawin est ): 7.803 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.47E-005 Octanol/air (Koa) model: 1.56E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000531 Mackay model : 0.00118 Octanol/air (Koa) model: 0.00125 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 12.5185 E-12 cm3/molecule-sec Half-Life = 0.854 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 10.253 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.000853 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 38.11 Log Koc: 1.581 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 = 0.193 (BCF = 1.56) log Kow used: 1.16 (expkow database) Volatilization from Water: Henry LC: 5.57E-009 atm-m3/mole (Henry experimental database) Half-Life from Model River: 1.222E+005 hours (5092 days) Half-Life from Model Lake : 1.333E+006 hours (5.555E+004 days) Removal In Wastewater Treatment: Total removal: 1.90 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.81 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 0.116 20.5 1000 Water 33.6 360 1000 Soil 66.2 720 1000 Sediment 0.0699 3.24e+003 0 Persistence Time: 598 hr
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