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7-Ethyl-2-methyl-4-(2-phenylethyl)-4H-[1,3]thiazolo[5,4-b]indole
CCc1ccc2c(c1)c3c(n2CCc4ccccc4)sc(n3)C
InChI=1S/C20H20N2S/c1-3-15-9-10-18-17(13-15)19-20(23-14(2)21-19)22(18)12-11-16-7-5-4-6-8-16/h4-10,13H,3,11-12H2,1-2H3
QNCWHBPCKRJJBQ-UHFFFAOYSA-N
CSID:1438327, http://www.chemspider.com/Chemical-Structure.1438327.html (accessed 12:28, 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) = 6.56 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 472.31 (Adapted Stein & Brown method) Melting Pt (deg C): 199.66 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.96E-009 (Modified Grain method) Subcooled liquid VP: 1.37E-007 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): 0.001796 log Kow used: 6.56 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0065088 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.27E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.602E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.56 (KowWin est) Log Kaw used: -8.032 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.592 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8871 Biowin2 (Non-Linear Model) : 0.8796 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2885 (weeks-months) Biowin4 (Primary Survey Model) : 3.1847 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1956 Biowin6 (MITI Non-Linear Model): 0.0052 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3781 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): 1.83E-005 Pa (1.37E-007 mm Hg) Log Koa (Koawin est ): 14.592 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.164 Octanol/air (Koa) model: 95.9 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.856 Mackay model : 0.929 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 31.7243 E-12 cm3/molecule-sec Half-Life = 0.337 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.046 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.893 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.071E+006 Log Koc: 6.610 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 = 4.353 (BCF = 2.256e+004) log Kow used: 6.56 (estimated) Volatilization from Water: Henry LC: 2.27E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.617E+006 hours (1.924E+005 days) Half-Life from Model Lake : 5.037E+007 hours (2.099E+006 days) Removal In Wastewater Treatment: Total removal: 93.51 percent Total biodegradation: 0.78 percent Total sludge adsorption: 92.74 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 0.00712 8.09 1000 Water 2.14 900 1000 Soil 42.1 1.8e+003 1000 Sediment 55.8 8.1e+003 0 Persistence Time: 3.76e+003 hr
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