Try beta.chemspider
1-Methyl-1H-indole
Cn1ccc2c1cccc2
InChI=1S/C9H9N/c1-10-7-6-8-4-2-3-5-9(8)10/h2-7H,1H3
BLRHMMGNCXNXJL-UHFFFAOYSA-N
CSID:11288, http://www.chemspider.com/Chemical-Structure.11288.html (accessed 15:03, Apr 23, 2024)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00
Predicted data is generated using the US Environmental Protection Agency�s EPISuite™
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 2.60 Log Kow (Exper. database match) = 2.72 Exper. Ref: Hansch,C et al. (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 235.28 (Adapted Stein & Brown method) Melting Pt (deg C): 29.59 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.0471 (Modified Grain method) BP (exp database): 237 deg C Subcooled liquid VP: 0.0517 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): 432.5 log Kow used: 2.72 (expkow database) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 300.07 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.89E-005 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.880E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.72 (exp database) Log Kaw used: -3.112 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 5.832 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6851 Biowin2 (Non-Linear Model) : 0.7588 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9093 (weeks ) Biowin4 (Primary Survey Model) : 3.6585 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3716 Biowin6 (MITI Non-Linear Model): 0.3726 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1839 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): 6.89 Pa (0.0517 mm Hg) Log Koa (Koawin est ): 5.832 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.35E-007 Octanol/air (Koa) model: 1.67E-007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1.57E-005 Mackay model : 3.48E-005 Octanol/air (Koa) model: 1.33E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 154.1360 E-12 cm3/molecule-sec Half-Life = 0.069 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.833 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 2.53E-005 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1647 Log Koc: 3.217 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 = 1.394 (BCF = 24.8) log Kow used: 2.72 (expkow database) Volatilization from Water: Henry LC: 1.89E-005 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 36.65 hours (1.527 days) Half-Life from Model Lake : 495.8 hours (20.66 days) Removal In Wastewater Treatment: Total removal: 4.89 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.77 percent Total to Air: 1.02 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.193 1.67 1000 Water 25.6 360 1000 Soil 73.9 720 1000 Sediment 0.258 3.24e+003 0 Persistence Time: 437 hr
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