Try beta.chemspider
- 4 of 4 defined stereocentres
(1S,2R,5S)-2-Isopropyl-5-methylcyclohexyl (3R)-3-(2-thioxo-1-pyrrolidinyl)hexanoate
O=C(O[C@@H]1[C@@H](C(C)C)CC[C@H](C)C1)C[C@H](N2C(=S)CCC2)CCC
InChI=1S/C20H35NO2S/c1-5-7-16(21-11-6-8-19(21)24)13-20(22)23-18-12-15(4)9-10-17(18)14(2)3/h14-18H,5-13H2,1-4H3/t15-,16+,17+,18-/m0/s1
SGWHYUCJWCZEDL-MLHJIOFPSA-N
CSID:9286122, http://www.chemspider.com/Chemical-Structure.9286122.html (accessed 06:48, Jun 2, 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) = 5.67 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 439.28 (Adapted Stein & Brown method) Melting Pt (deg C): 169.48 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.92E-008 (Modified Grain method) Subcooled liquid VP: 9.06E-007 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): 0.0844 log Kow used: 5.67 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.17906 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.59E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.610E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.67 (KowWin est) Log Kaw used: -4.508 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.178 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9636 Biowin2 (Non-Linear Model) : 0.9915 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5038 (weeks-months) Biowin4 (Primary Survey Model) : 3.7720 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3349 Biowin6 (MITI Non-Linear Model): 0.1042 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7337 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): 0.000121 Pa (9.06E-007 mm Hg) Log Koa (Koawin est ): 10.178 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0248 Octanol/air (Koa) model: 0.0037 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.473 Mackay model : 0.665 Octanol/air (Koa) model: 0.228 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 123.3958 E-12 cm3/molecule-sec Half-Life = 0.087 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.040 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.569 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.089E+004 Log Koc: 4.037 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 4.202E-003 L/mol-sec Kb Half-Life at pH 8: 5.226 years Kb Half-Life at pH 7: 52.263 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.668 (BCF = 4652) log Kow used: 5.67 (estimated) Volatilization from Water: Henry LC: 7.59E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1452 hours (60.52 days) Half-Life from Model Lake : 1.6E+004 hours (666.7 days) Removal In Wastewater Treatment: Total removal: 90.08 percent Total biodegradation: 0.76 percent Total sludge adsorption: 89.32 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 0.0438 2.08 1000 Water 5.88 900 1000 Soil 42.7 1.8e+003 1000 Sediment 51.3 8.1e+003 0 Persistence Time: 2.11e+003 hr
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