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5-Bromo-N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-methoxybenzamide
CC1CCc2c(sc(c2C#N)NC(=O)c3cc(ccc3OC)Br)C1
InChI=1S/C18H17BrN2O2S/c1-10-3-5-12-14(9-20)18(24-16(12)7-10)21-17(22)13-8-11(19)4-6-15(13)23-2/h4,6,8,10H,3,5,7H2,1-2H3,(H,21,22)
DWJSTKJRHVXBSG-UHFFFAOYSA-N
CSID:2220836, http://www.chemspider.com/Chemical-Structure.2220836.html (accessed 08:12, May 21, 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) = 5.08 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 531.66 (Adapted Stein & Brown method) Melting Pt (deg C): 227.39 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.89E-011 (Modified Grain method) Subcooled liquid VP: 4.3E-009 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): 0.06922 log Kow used: 5.08 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.091104 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.35E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.232E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.08 (KowWin est) Log Kaw used: -11.258 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.338 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1475 Biowin2 (Non-Linear Model) : 0.9967 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8957 (months ) Biowin4 (Primary Survey Model) : 3.2568 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0853 Biowin6 (MITI Non-Linear Model): 0.0096 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3216 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): 5.73E-007 Pa (4.3E-009 mm Hg) Log Koa (Koawin est ): 16.338 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.23 Octanol/air (Koa) model: 5.35E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.995 Mackay model : 0.998 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 13.2611 E-12 cm3/molecule-sec Half-Life = 0.807 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 9.679 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2159 Log Koc: 3.334 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 = 3.215 (BCF = 1639) log Kow used: 5.08 (estimated) Volatilization from Water: Henry LC: 1.35E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.742E+009 hours (3.643E+008 days) Half-Life from Model Lake : 9.537E+010 hours (3.974E+009 days) Removal In Wastewater Treatment: Total removal: 80.08 percent Total biodegradation: 0.69 percent Total sludge adsorption: 79.39 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 0.000159 19.4 1000 Water 5.84 1.44e+003 1000 Soil 73 2.88e+003 1000 Sediment 21.2 1.3e+004 0 Persistence Time: 3.6e+003 hr
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