Try beta.chemspider
- 4 of 4 defined stereocentres
(4S)-5,5-Dichloro-N-[(1S,3S)-4,4-dichloro-3-methyl-1-(1,3-thiazol-2-yl)butyl]-N-methyl-N~2~-propionyl-L-leucinamide
CCC(=O)N[C@@H](C[C@H](C)C(Cl)Cl)C(=O)N(C)[C@@H](C[C@H](C)C(Cl)Cl)c1nccs1
InChI=1S/C18H27Cl4N3O2S/c1-5-14(26)24-12(8-10(2)15(19)20)18(27)25(4)13(9-11(3)16(21)22)17-23-6-7-28-17/h6-7,10-13,15-16H,5,8-9H2,1-4H3,(H,24,26)/t10-,11-,12-,13-/m0/s1
DSLOXTJYWDCVTO-CYDGBPFRSA-N
CSID:10480931, http://www.chemspider.com/Chemical-Structure.10480931.html (accessed 03:31, Jul 4, 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) = 4.39 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 580.68 (Adapted Stein & Brown method) Melting Pt (deg C): 250.29 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.33E-013 (Modified Grain method) Subcooled liquid VP: 2.35E-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): 0.1454 log Kow used: 4.39 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 23.978 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Benzyl Halides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.44E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.704E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.39 (KowWin est) Log Kaw used: -12.580 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.970 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4884 Biowin2 (Non-Linear Model) : 0.0025 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.3123 (recalcitrant) Biowin4 (Primary Survey Model) : 3.1473 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.5887 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.5856 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): 3.13E-008 Pa (2.35E-010 mm Hg) Log Koa (Koawin est ): 16.970 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 95.7 Octanol/air (Koa) model: 2.29E+004 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 = 51.3661 E-12 cm3/molecule-sec Half-Life = 0.208 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.499 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 : 3.819E+005 Log Koc: 5.582 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 = 2.680 (BCF = 478.1) log Kow used: 4.39 (estimated) Volatilization from Water: Henry LC: 6.44E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.015E+011 hours (8.396E+009 days) Half-Life from Model Lake : 2.198E+012 hours (9.16E+010 days) Removal In Wastewater Treatment: Total removal: 50.14 percent Total biodegradation: 0.48 percent Total sludge adsorption: 49.66 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 6.62e-005 5 1000 Water 3.69 4.32e+003 1000 Soil 92 8.64e+003 1000 Sediment 4.29 3.89e+004 0 Persistence Time: 8.45e+003 hr
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