3-Acetylindole C10H9NO structure – Flashcards
Flashcard maker : Millie Miller
Contents
| Molecular Formula | C10H9NO |
| Average mass | 159.185 Da |
| Density | 1.2±0.1 g/cm3 |
| Boiling Point | 333.9±15.0 °C at 760 mmHg |
| Flash Point | 163.7±27.8 °C |
| Molar Refractivity | 48.6±0.3 cm3 |
| Polarizability | 19.2±0.5 10-24cm3 |
| Surface Tension | 50.7±3.0 dyne/cm |
| Molar Volume | 133.4±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: | 1.2±0.1 g/cm3 |
| Boiling Point: | 333.9±15.0 °C at 760 mmHg |
| Vapour Pressure: | 0.0±0.7 mmHg at 25°C |
| Enthalpy of Vaporization: | 57.7±3.0 kJ/mol |
| Flash Point: | 163.7±27.8 °C |
| Index of Refraction: | 1.648 |
| Molar Refractivity: | 48.6±0.3 cm3 |
| #H bond acceptors: | 2 |
| #H bond donors: | 1 |
| #Freely Rotating Bonds: | 1 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 2.06 |
| ACD/LogD (pH 5.5): | 2.19 |
| ACD/BCF (pH 5.5): | 27.10 |
| ACD/KOC (pH 5.5): | 369.22 |
| ACD/LogD (pH 7.4): | 2.19 |
| ACD/BCF (pH 7.4): | 27.10 |
| ACD/KOC (pH 7.4): | 369.22 |
| Polar Surface Area: | 33 Å2 |
| Polarizability: | 19.2±0.5 10-24cm3 |
| Surface Tension: | 50.7±3.0 dyne/cm |
| Molar Volume: | 133.4±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) = 1.74 Log Kow (Exper. database match) = 2.06 Exper. Ref: Hansch,C et al. (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 312.13 (Adapted Stein & Brown method) Melting Pt (deg C): 87.58 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.79E-005 (Modified Grain method) MP (exp database): 192.3 deg C Subcooled liquid VP: 0.00102 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): 1202 log Kow used: 2.06 (expkow database) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2278 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.61E-009 atm-m3/mole Group Method: 4.06E-009 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 3.119E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.06 (exp database) Log Kaw used: -7.182 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.242 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6786 Biowin2 (Non-Linear Model) : 0.5733 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8249 (weeks ) Biowin4 (Primary Survey Model) : 3.5958 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3978 Biowin6 (MITI Non-Linear Model): 0.3506 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1125 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): 0.136 Pa (0.00102 mm Hg) Log Koa (Koawin est ): 9.242 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.21E-005 Octanol/air (Koa) model: 0.000429 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000796 Mackay model : 0.00176 Octanol/air (Koa) model: 0.0331 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 140.4870 E-12 cm3/molecule-sec Half-Life = 0.076 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.914 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00128 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 283.9 Log Koc: 2.453 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 = 0.046 (BCF = 1.112) log Kow used: 2.06 (expkow database) Volatilization from Water: Henry LC: 4.06E-009 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 1.819E+005 hours (7581 days) Half-Life from Model Lake : 1.985E+006 hours (8.271E+004 days) Removal In Wastewater Treatment: Total removal: 2.30 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.21 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 0.0563 1.83 1000 Water 24.6 360 1000 Soil 75.3 720 1000 Sediment 0.0928 3.24e+003 0 Persistence Time: 601 hr
