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- 3 of 3 defined stereocentres
trans-4-({[(4-Chlorophenyl)sulfonyl]amino}methyl)-N-{(2S)-1-oxo-1-[(3-pyridinylmethyl)amino]-2-propanyl}cyclohexanecarboxamide
C[C@H](NC(=O)[C@H]1CC[C@@H](CC1)CNS(=O)(=O)c2ccc(cc2)Cl)C(=O)NCc3cnccc3
InChI=1S/C23H29ClN4O4S/c1-16(22(29)26-14-18-3-2-12-25-13-18)28-23(30)19-6-4-17(5-7-19)15-27-33(31,32)21-10-8-20(24)9-11-21/h2-3,8-13,16-17,19,27H,4-7,14-15H2,1H3,(H,26,29)(H,28,30)/t16-,17-,19-/m0/s1
LRBYWGVPXQDNPR-LNLFQRSKSA-N
CSID:21357080, http://www.chemspider.com/Chemical-Structure.21357080.html (accessed 02:19, 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) = 2.75 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 725.21 (Adapted Stein & Brown method) Melting Pt (deg C): 317.80 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.78E-017 (Modified Grain method) Subcooled liquid VP: 3.51E-014 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): 71.35 log Kow used: 2.75 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3092.9 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.18E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.618E-019 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.75 (KowWin est) Log Kaw used: -16.476 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.226 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5961 Biowin2 (Non-Linear Model) : 0.0942 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5805 (recalcitrant) Biowin4 (Primary Survey Model) : 3.3632 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4157 Biowin6 (MITI Non-Linear Model): 0.0002 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.4522 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): 4.68E-012 Pa (3.51E-014 mm Hg) Log Koa (Koawin est ): 19.226 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.41E+005 Octanol/air (Koa) model: 4.13E+006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 50.8202 E-12 cm3/molecule-sec Half-Life = 0.210 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.526 Hrs Ozone Reaction: No Ozone Reaction Estimation 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 : 1.255E+006 Log Koc: 6.099 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 = 1.415 (BCF = 26.03) log Kow used: 2.75 (estimated) Volatilization from Water: Henry LC: 8.18E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.589E+015 hours (6.622E+013 days) Half-Life from Model Lake : 1.734E+016 hours (7.224E+014 days) Removal In Wastewater Treatment: Total removal: 4.05 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.94 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 0.000127 5.05 1000 Water 8.95 4.32e+003 1000 Soil 90.9 8.64e+003 1000 Sediment 0.138 3.89e+004 0 Persistence Time: 5.65e+003 hr
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