Try beta.chemspider
- Charge
- 2 of 2 defined stereocentres
(1R,6R)-3,4-Dimethyl-6-{[4-(methylsulfonyl)-1-piperazinyl]carbonyl}-3-cyclohexene-1-carboxylate
O=S(=O)(N2CCN(C(=O)[C@@H]1CC(=C(\C)C[C@H]1C([O-])=O)\C)CC2)C
InChI=1S/C15H24N2O5S/c1-10-8-12(13(15(19)20)9-11(10)2)14(18)16-4-6-17(7-5-16)23(3,21)22/h12-13H,4-9H2,1-3H3,(H,19,20)/p-1/t12-,13-/m1/s1
HMGCHQWXIUQKQL-CHWSQXEVSA-M
CSID:6371008, http://www.chemspider.com/Chemical-Structure.6371008.html (accessed 15:02, Jun 14, 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) = 0.99 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 507.52 (Adapted Stein & Brown method) Melting Pt (deg C): 216.11 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.63E-010 (Modified Grain method) Subcooled liquid VP: 1.77E-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): 946.6 log Kow used: 0.99 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 9.06e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.27E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.804E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.99 (KowWin est) Log Kaw used: -14.285 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.275 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8664 Biowin2 (Non-Linear Model) : 0.8103 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7484 (weeks-months) Biowin4 (Primary Survey Model) : 3.9418 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1397 Biowin6 (MITI Non-Linear Model): 0.0151 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4249 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): 2.36E-006 Pa (1.77E-008 mm Hg) Log Koa (Koawin est ): 15.275 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.27 Octanol/air (Koa) model: 462 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.979 Mackay model : 0.99 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 171.6135 E-12 cm3/molecule-sec Half-Life = 0.062 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.748 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 120.000000 E-17 cm3/molecule-sec Half-Life = 0.010 Days (at 7E11 mol/cm3) Half-Life = 13.752 Min Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.984 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 201.7 Log Koc: 2.305 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 = 0.500 (BCF = 3.162) log Kow used: 0.99 (estimated) Volatilization from Water: Henry LC: 1.27E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.556E+012 hours (3.565E+011 days) Half-Life from Model Lake : 9.334E+013 hours (3.889E+012 days) Removal In Wastewater Treatment: Total removal: 1.89 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.79 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 1.19e-007 0.199 1000 Water 40.8 900 1000 Soil 59.2 1.8e+003 1000 Sediment 0.0858 8.1e+003 0 Persistence Time: 1.05e+003 hr
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