Try beta.chemspider
- 1 of 1 defined stereocentres
(6S)-2-Amino-6-methyl-N-(4-methylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
Cc1ccc(cc1)NC(=O)c2c3c(sc2N)C[C@H](CC3)C
InChI=1S/C17H20N2OS/c1-10-3-6-12(7-4-10)19-17(20)15-13-8-5-11(2)9-14(13)21-16(15)18/h3-4,6-7,11H,5,8-9,18H2,1-2H3,(H,19,20)/t11-/m0/s1
VUKMLSAEOJOBEU-NSHDSACASA-N
CSID:631091, http://www.chemspider.com/Chemical-Structure.631091.html (accessed 15:23, Jun 16, 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) = 3.96 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 482.69 (Adapted Stein & Brown method) Melting Pt (deg C): 204.51 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.45E-010 (Modified Grain method) Subcooled liquid VP: 7.5E-008 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): 5.076 log Kow used: 3.96 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 501.17 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Acrylamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.59E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.359E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.96 (KowWin est) Log Kaw used: -8.727 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.687 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0232 Biowin2 (Non-Linear Model) : 0.9578 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4307 (weeks-months) Biowin4 (Primary Survey Model) : 3.5945 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1247 Biowin6 (MITI Non-Linear Model): 0.0154 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7082 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): 1E-005 Pa (7.5E-008 mm Hg) Log Koa (Koawin est ): 12.687 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.3 Octanol/air (Koa) model: 1.19 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.916 Mackay model : 0.96 Octanol/air (Koa) model: 0.99 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 195.0766 E-12 cm3/molecule-sec Half-Life = 0.055 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.658 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 7.568750 E-17 cm3/molecule-sec Half-Life = 0.151 Days (at 7E11 mol/cm3) Half-Life = 3.634 Hrs Fraction sorbed to airborne particulates (phi): 0.938 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.183E+004 Log Koc: 4.073 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 = 2.349 (BCF = 223.1) log Kow used: 3.96 (estimated) Volatilization from Water: Henry LC: 4.59E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.211E+007 hours (9.212E+005 days) Half-Life from Model Lake : 2.412E+008 hours (1.005E+007 days) Removal In Wastewater Treatment: Total removal: 28.27 percent Total biodegradation: 0.31 percent Total sludge adsorption: 27.96 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 0.00494 0.966 1000 Water 11.7 900 1000 Soil 85.8 1.8e+003 1000 Sediment 2.52 8.1e+003 0 Persistence Time: 1.74e+003 hr
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