6-Methoxyindole C9H9NO structure – Flashcards
Flashcard maker : Matthew Carle
Contents
| Molecular Formula | C9H9NO |
| Average mass | 147.174 Da |
| Density | 1.2±0.1 g/cm3 |
| Boiling Point | 297.8±13.0 °C at 760 mmHg |
| Flash Point | 109.2±10.1 °C |
| Molar Refractivity | 45.2±0.3 cm3 |
| Polarizability | 17.9±0.5 10-24cm3 |
| Surface Tension | 45.8±3.0 dyne/cm |
| Molar Volume | 125.9±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: | 297.8±13.0 °C at 760 mmHg |
| Vapour Pressure: | 0.0±0.6 mmHg at 25°C |
| Enthalpy of Vaporization: | 51.6±3.0 kJ/mol |
| Flash Point: | 109.2±10.1 °C |
| Index of Refraction: | 1.637 |
| Molar Refractivity: | 45.2±0.3 cm3 |
| #H bond acceptors: | 2 |
| #H bond donors: | 1 |
| #Freely Rotating Bonds: | 1 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 2.00 |
| ACD/LogD (pH 5.5): | 2.35 |
| ACD/BCF (pH 5.5): | 36.19 |
| ACD/KOC (pH 5.5): | 454.19 |
| ACD/LogD (pH 7.4): | 2.35 |
| ACD/BCF (pH 7.4): | 36.19 |
| ACD/KOC (pH 7.4): | 454.19 |
| Polar Surface Area: | 25 Å2 |
| Polarizability: | 17.9±0.5 10-24cm3 |
| Surface Tension: | 45.8±3.0 dyne/cm |
| Molar Volume: | 125.9±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) = 2.14 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): 283.82 (Adapted Stein & Brown method) Melting Pt (deg C): 69.32 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00237 (Modified Grain method) MP (exp database): 56-58 deg C BP (exp database): 176-178 @ 17 mm Hg deg C Subcooled liquid VP: 0.00459 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): 1359 log Kow used: 2.06 (expkow database) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 331.95 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.24E-008 atm-m3/mole Group Method: 1.62E-006 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 3.377E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.06 (exp database) Log Kaw used: -5.669 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.729 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8094 Biowin2 (Non-Linear Model) : 0.9596 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8158 (weeks ) Biowin4 (Primary Survey Model) : 3.7125 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5110 Biowin6 (MITI Non-Linear Model): 0.5547 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4574 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): 0.612 Pa (0.00459 mm Hg) Log Koa (Koawin est ): 7.729 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.9E-006 Octanol/air (Koa) model: 1.32E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000177 Mackay model : 0.000392 Octanol/air (Koa) model: 0.00105 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 200.8296 E-12 cm3/molecule-sec Half-Life = 0.053 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.639 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.000285 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 709.1 Log Koc: 2.851 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 = 0.886 (BCF = 7.695) log Kow used: 2.06 (expkow database) Volatilization from Water: Henry LC: 1.62E-006 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 439.7 hours (18.32 days) Half-Life from Model Lake : 4898 hours (204.1 days) Removal In Wastewater Treatment: Total removal: 2.39 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.21 percent Total to Air: 0.09 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.15 1.28 1000 Water 31.3 360 1000 Soil 68.4 720 1000 Sediment 0.118 3.24e+003 0 Persistence Time: 416 hr Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 2.14 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): 283.82 (Adapted Stein & Brown method) Melting Pt (deg C): 69.32 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00237 (Modified Grain method) MP (exp database): 56-58 deg C BP (exp database): 176-178 @ 17 mm Hg deg C Subcooled liquid VP: 0.00459 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): 1359 log Kow used: 2.06 (expkow database) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 331.95 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.24E-008 atm-m3/mole Group Method: 1.62E-006 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 3.377E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.06 (exp database) Log Kaw used: -5.669 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.729 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8094 Biowin2 (Non-Linear Model) : 0.9596 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8158 (weeks ) Biowin4 (Primary Survey Model) : 3.7125 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5110 Biowin6 (MITI Non-Linear Model): 0.5547 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4574 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): 0.612 Pa (0.00459 mm Hg) Log Koa (Koawin est ): 7.729 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.9E-006 Octanol/air (Koa) model: 1.32E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000177 Mackay model : 0.000392 Octanol/air (Koa) model: 0.00105 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 200.8296 E-12 cm3/molecule-sec Half-Life = 0.053 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.639 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.000285 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 709.1 Log Koc: 2.851 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 = 0.886 (BCF = 7.695) log Kow used: 2.06 (expkow database) Volatilization from Water: Henry LC: 1.62E-006 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 439.7 hours (18.32 days) Half-Life from Model Lake : 4898 hours (204.1 days) Removal In Wastewater Treatment: Total removal: 2.39 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.21 percent Total to Air: 0.09 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.15 1.28 1000 Water 31.3 360 1000 Soil 68.4 720 1000 Sediment 0.118 3.24e+003 0 Persistence Time: 416 hr
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