Indole-3-carbidol C9H9NO structure – Flashcards
Flashcard maker : Deacon Kirby
Contents
| Molecular Formula | C9H9NO |
| Average mass | 147.174 Da |
| Density | 1.3±0.1 g/cm3 |
| Boiling Point | 360.6±17.0 °C at 760 mmHg |
| Flash Point | 171.9±20.9 °C |
| Molar Refractivity | 45.0±0.3 cm3 |
| Polarizability | 17.8±0.5 10-24cm3 |
| Surface Tension | 61.7±3.0 dyne/cm |
| Molar Volume | 115.7±3.0 cm3 |
- Experimental data
- Predicted – ACD/Labs
- Predicted – EPISuite
- Predicted – ChemAxon
- Experimental Physico-chemical Properties
- Miscellaneous
Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module
| Density: | 1.3±0.1 g/cm3 |
| Boiling Point: | 360.6±17.0 °C at 760 mmHg |
| Vapour Pressure: | 0.0±0.8 mmHg at 25°C |
| Enthalpy of Vaporization: | 64.0±3.0 kJ/mol |
| Flash Point: | 171.9±20.9 °C |
| Index of Refraction: | 1.705 |
| Molar Refractivity: | 45.0±0.3 cm3 |
| #H bond acceptors: | 2 |
| #H bond donors: | 2 |
| #Freely Rotating Bonds: | 1 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 0.96 |
| ACD/LogD (pH 5.5): | 1.39 |
| ACD/BCF (pH 5.5): | 6.74 |
| ACD/KOC (pH 5.5): | 136.38 |
| ACD/LogD (pH 7.4): | 1.39 |
| ACD/BCF (pH 7.4): | 6.74 |
| ACD/KOC (pH 7.4): | 136.38 |
| Polar Surface Area: | 36 Å2 |
| Polarizability: | 17.8±0.5 10-24cm3 |
| Surface Tension: | 61.7±3.0 dyne/cm |
| Molar Volume: | 115.7±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) = 1.14 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 322.86 (Adapted Stein & Brown method) Melting Pt (deg C): 91.63 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.32E-006 (Modified Grain method) MP (exp database): 96-99 deg C Subcooled liquid VP: 3.08E-005 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): 8339 log Kow used: 1.14 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 12301 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Benzyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.57E-011 atm-m3/mole Group Method: 1.73E-011 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.468E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.14 (KowWin est) Log Kaw used: -8.836 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.976 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8362 Biowin2 (Non-Linear Model) : 0.8846 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.0339 (weeks ) Biowin4 (Primary Survey Model) : 3.7648 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4208 Biowin6 (MITI Non-Linear Model): 0.4396 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4844 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): 0.00411 Pa (3.08E-005 mm Hg) Log Koa (Koawin est ): 9.976 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000731 Octanol/air (Koa) model: 0.00232 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0257 Mackay model : 0.0552 Octanol/air (Koa) model: 0.157 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 203.4090 E-12 cm3/molecule-sec Half-Life = 0.053 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.631 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0405 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 96.26 Log Koc: 1.983 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 = -0.474 (BCF = 0.3355) log Kow used: 1.14 (estimated) Volatilization from Water: Henry LC: 1.73E-011 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 4.106E+007 hours (1.711E+006 days) Half-Life from Model Lake : 4.479E+008 hours (1.866E+007 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 0.000392 1.26 1000 Water 33.3 360 1000 Soil 66.6 720 1000 Sediment 0.069 3.24e+003 0 Persistence Time: 618 hr
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