Try beta.chemspider
5-(2-Chlorobenzyl)-5,6,7,7a-tetrahydrothieno[3,2-c]pyridin-2(4H)-one
c1ccc(c(c1)CN2CCC3C(=CC(=O)S3)C2)Cl
InChI=1S/C14H14ClNOS/c15-12-4-2-1-3-10(12)8-16-6-5-13-11(9-16)7-14(17)18-13/h1-4,7,13H,5-6,8-9H2
DJZQIXWGIZIETJ-UHFFFAOYSA-N
CSID:118335, http://www.chemspider.com/Chemical-Structure.118335.html (accessed 00:12, Apr 26, 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) = 2.86 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 387.34 (Adapted Stein & Brown method) Melting Pt (deg C): 150.78 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.83E-007 (Modified Grain method) Subcooled liquid VP: 1.68E-005 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): 595.5 log Kow used: 2.86 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 355.59 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.66E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.459E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.86 (KowWin est) Log Kaw used: -7.720 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.580 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2267 Biowin2 (Non-Linear Model) : 0.0055 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1195 (months ) Biowin4 (Primary Survey Model) : 2.9907 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1439 Biowin6 (MITI Non-Linear Model): 0.0035 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.4242 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): 0.00224 Pa (1.68E-005 mm Hg) Log Koa (Koawin est ): 10.580 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00134 Octanol/air (Koa) model: 0.00933 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0461 Mackay model : 0.0968 Octanol/air (Koa) model: 0.427 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 134.8170 E-12 cm3/molecule-sec Half-Life = 0.079 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.952 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 7.393750 E-17 cm3/molecule-sec Half-Life = 0.155 Days (at 7E11 mol/cm3) Half-Life = 3.720 Hrs Fraction sorbed to airborne particulates (phi): 0.0715 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4871 Log Koc: 3.688 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 = 1.499 (BCF = 31.56) log Kow used: 2.86 (estimated) Volatilization from Water: Henry LC: 4.66E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.102E+006 hours (8.757E+004 days) Half-Life from Model Lake : 2.293E+007 hours (9.553E+005 days) Removal In Wastewater Treatment: Total removal: 4.66 percent Total biodegradation: 0.12 percent Total sludge adsorption: 4.55 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 0.00242 1.26 1000 Water 11.8 1.44e+003 1000 Soil 88 2.88e+003 1000 Sediment 0.214 1.3e+004 0 Persistence Time: 2.5e+003 hr
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