Try beta.chemspider
2-(2-methyl-1-phenyl-prop-1-enyl)-1H-indole
CC(=C(c1ccccc1)c2cc3ccccc3[nH]2)C
InChI=1S/C18H17N/c1-13(2)18(14-8-4-3-5-9-14)17-12-15-10-6-7-11-16(15)19-17/h3-12,19H,1-2H3
KQLVCNLGFSXXHO-UHFFFAOYSA-N
CSID:1040587, http://www.chemspider.com/Chemical-Structure.1040587.html (accessed 06:15, Apr 24, 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) = 4.88 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 397.09 (Adapted Stein & Brown method) Melting Pt (deg C): 131.87 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.3E-007 (Modified Grain method) Subcooled liquid VP: 9.78E-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): 1.669 log Kow used: 4.88 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.71469 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.00E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.618E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.88 (KowWin est) Log Kaw used: -5.689 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.569 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7579 Biowin2 (Non-Linear Model) : 0.7851 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6746 (weeks-months) Biowin4 (Primary Survey Model) : 3.4958 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0593 Biowin6 (MITI Non-Linear Model): 0.0331 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0592 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): 0.0013 Pa (9.78E-006 mm Hg) Log Koa (Koawin est ): 10.569 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0023 Octanol/air (Koa) model: 0.0091 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0767 Mackay model : 0.155 Octanol/air (Koa) model: 0.421 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 256.8892 E-12 cm3/molecule-sec Half-Life = 0.042 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 29.978 Min Ozone Reaction: OVERALL Ozone Rate Constant = 1064.699951 E-17 cm3/molecule-sec Half-Life = 0.001 Days (at 7E11 mol/cm3) Half-Life = 1.550 Min Fraction sorbed to airborne particulates (phi): 0.116 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.499E+005 Log Koc: 5.544 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 = 3.056 (BCF = 1139) log Kow used: 4.88 (estimated) Volatilization from Water: Henry LC: 5E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.842E+004 hours (767.4 days) Half-Life from Model Lake : 2.01E+005 hours (8377 days) Removal In Wastewater Treatment: Total removal: 73.54 percent Total biodegradation: 0.65 percent Total sludge adsorption: 72.89 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 0.000904 0.0252 1000 Water 12.8 900 1000 Soil 64.8 1.8e+003 1000 Sediment 22.5 8.1e+003 0 Persistence Time: 1.34e+003 hr
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