2-Tridecyl-1H-indole
CCCCCCCCCCCCCc1cc2ccccc2[nH]1
InChI=1S/C21H33N/c1-2-3-4-5-6-7-8-9-10-11-12-16-20-18-19-15-13-14-17-21(19)22-20/h13-15,17-18,22H,2-12,16H2,1H3
OMNCMGPRTZODBO-UHFFFAOYSA-N
CSID:2754182, http://www.chemspider.com/Chemical-Structure.2754182.html (accessed 14:16, Mar 29, 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) = 8.50 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 420.13 (Adapted Stein & Brown method) Melting Pt (deg C): 154.30 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.28E-007 (Modified Grain method) Subcooled liquid VP: 2.68E-006 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): 0.0006871 log Kow used: 8.50 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.00015397 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.93E-005 atm-m3/mole Group Method: 1.90E-004 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 7.341E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 8.50 (KowWin est) Log Kaw used: -2.922 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.422 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7681 Biowin2 (Non-Linear Model) : 0.7643 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7608 (weeks ) Biowin4 (Primary Survey Model) : 3.6162 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3505 Biowin6 (MITI Non-Linear Model): 0.2889 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1257 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): 0.000357 Pa (2.68E-006 mm Hg) Log Koa (Koawin est ): 11.422 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0084 Octanol/air (Koa) model: 0.0649 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.233 Mackay model : 0.402 Octanol/air (Koa) model: 0.838 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 216.5954 E-12 cm3/molecule-sec Half-Life = 0.049 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.593 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.317 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.619E+006 Log Koc: 6.418 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 = 1.261 (BCF = 18.26) log Kow used: 8.50 (estimated) Volatilization from Water: Henry LC: 0.00019 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 7.099 hours Half-Life from Model Lake : 222.6 hours (9.273 days) Removal In Wastewater Treatment: Total removal: 94.03 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.25 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 0.0445 1.19 1000 Water 3.75 360 1000 Soil 28.2 720 1000 Sediment 68 3.24e+003 0 Persistence Time: 1.24e+003 hr
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