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N-[3-Cyano-6-(2-methyl-2-butanyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(3,5-dimethylphenoxy)acetamide
CCC(C)(C)C1CCc2c(sc(c2C#N)NC(=O)COc3cc(cc(c3)C)C)C1
InChI=1S/C24H30N2O2S/c1-6-24(4,5)17-7-8-19-20(13-25)23(29-21(19)12-17)26-22(27)14-28-18-10-15(2)9-16(3)11-18/h9-11,17H,6-8,12,14H2,1-5H3,(H,26,27)
JXDQJHOWYJJQOJ-UHFFFAOYSA-N
CSID:3490187, http://www.chemspider.com/Chemical-Structure.3490187.html (accessed 06:07, Jun 13, 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) = 5.99 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 580.17 (Adapted Stein & Brown method) Melting Pt (deg C): 250.05 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.65E-013 (Modified Grain method) Subcooled liquid VP: 2.42E-010 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): 0.01106 log Kow used: 5.99 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.82392 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Allylic/Vinyl Nitriles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.60E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.225E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.99 (KowWin est) Log Kaw used: -7.569 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.559 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1265 Biowin2 (Non-Linear Model) : 0.9980 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7353 (recalcitrant) Biowin4 (Primary Survey Model) : 3.1822 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2311 Biowin6 (MITI Non-Linear Model): 0.0177 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.4252 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): 3.23E-008 Pa (2.42E-010 mm Hg) Log Koa (Koawin est ): 13.559 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 93 Octanol/air (Koa) model: 8.89 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 269.7473 E-12 cm3/molecule-sec Half-Life = 0.040 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 28.549 Min Ozone Reaction: OVERALL Ozone Rate Constant = 7.402500 E-17 cm3/molecule-sec Half-Life = 0.155 Days (at 7E11 mol/cm3) Half-Life = 3.715 Hrs Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.787E+005 Log Koc: 5.445 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 = 3.909 (BCF = 8109) log Kow used: 5.99 (estimated) Volatilization from Water: Henry LC: 6.6E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.798E+006 hours (7.49E+004 days) Half-Life from Model Lake : 1.961E+007 hours (8.171E+005 days) Removal In Wastewater Treatment: Total removal: 92.11 percent Total biodegradation: 0.77 percent Total sludge adsorption: 91.34 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 0.00392 0.758 1000 Water 1.6 4.32e+003 1000 Soil 48 8.64e+003 1000 Sediment 50.4 3.89e+004 0 Persistence Time: 8.89e+003 hr
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