Try beta.chemspider
4-Bromo-N-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)benzamide
c1cc(ccc1C(=O)Nc2cc3c(s2)CCCC3)Br
InChI=1S/C15H14BrNOS/c16-12-7-5-10(6-8-12)15(18)17-14-9-11-3-1-2-4-13(11)19-14/h5-9H,1-4H2,(H,17,18)
UFRYUFPBODUHIF-UHFFFAOYSA-N
CSID:609536, http://www.chemspider.com/Chemical-Structure.609536.html (accessed 13:52, Aug 1, 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) = 5.04 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 452.98 (Adapted Stein & Brown method) Melting Pt (deg C): 190.63 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.61E-009 (Modified Grain method) Subcooled liquid VP: 4.14E-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): 0.3681 log Kow used: 5.04 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.7969 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.78E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.174E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.04 (KowWin est) Log Kaw used: -8.138 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.178 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7415 Biowin2 (Non-Linear Model) : 0.4527 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1888 (months ) Biowin4 (Primary Survey Model) : 3.3445 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0468 Biowin6 (MITI Non-Linear Model): 0.0257 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6908 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): 5.52E-005 Pa (4.14E-007 mm Hg) Log Koa (Koawin est ): 13.178 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0543 Octanol/air (Koa) model: 3.7 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.663 Mackay model : 0.813 Octanol/air (Koa) model: 0.997 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 6.2427 E-12 cm3/molecule-sec Half-Life = 1.713 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 20.560 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.738 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2932 Log Koc: 3.467 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 = 3.180 (BCF = 1512) log Kow used: 5.04 (estimated) Volatilization from Water: Henry LC: 1.78E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.041E+006 hours (2.517E+005 days) Half-Life from Model Lake : 6.59E+007 hours (2.746E+006 days) Removal In Wastewater Treatment: Total removal: 78.93 percent Total biodegradation: 0.69 percent Total sludge adsorption: 78.25 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 0.00252 41.1 1000 Water 6.01 1.44e+003 1000 Soil 74 2.88e+003 1000 Sediment 20 1.3e+004 0 Persistence Time: 3.54e+003 hr
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