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- 4 of 4 defined stereocentres
(3aR,4aS,7R,8aS)-2,2-Dimethyl-5-[(4-methylphenyl)sulfonyl]-4,4a,5,6,7,8a-hexahydro-3aH-[1,3]dioxolo[4,5-f]indol-7-yl pivalate
O=S(=O)(N1C[C@H](OC(=O)C(C)(C)C)C/2=C/[C@@H]3OC(O[C@@H]3C[C@H]1\2)(C)C)c4ccc(cc4)C
InChI=1S/C23H31NO6S/c1-14-7-9-15(10-8-14)31(26,27)24-13-20(28-21(25)22(2,3)4)16-11-18-19(12-17(16)24)30-23(5,6)29-18/h7-11,17-20H,12-13H2,1-6H3/t17-,18-,19+,20-/m0/s1
APOQVDLDAYHVEN-HAGHYFMRSA-N
CSID:9639922, http://www.chemspider.com/Chemical-Structure.9639922.html (accessed 13:40, Jul 1, 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) = 4.03 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 520.37 (Adapted Stein & Brown method) Melting Pt (deg C): 222.11 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.5E-011 (Modified Grain method) Subcooled liquid VP: 8.35E-009 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): 0.5454 log Kow used: 4.03 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.36343 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.56E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.050E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.03 (KowWin est) Log Kaw used: -9.643 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.673 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.3002 Biowin2 (Non-Linear Model) : 0.0001 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8295 (months ) Biowin4 (Primary Survey Model) : 3.0332 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0284 Biowin6 (MITI Non-Linear Model): 0.0014 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.4821 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): 1.11E-006 Pa (8.35E-009 mm Hg) Log Koa (Koawin est ): 13.673 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.69 Octanol/air (Koa) model: 11.6 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.99 Mackay model : 0.995 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 135.2491 E-12 cm3/molecule-sec Half-Life = 0.079 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.949 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 43.000000 E-17 cm3/molecule-sec Half-Life = 0.027 Days (at 7E11 mol/cm3) Half-Life = 38.378 Min Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.993 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1693 Log Koc: 3.229 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 4.391E-003 L/mol-sec Kb Half-Life at pH 8: 5.001 years Kb Half-Life at pH 7: 50.014 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.401 (BCF = 251.7) log Kow used: 4.03 (estimated) Volatilization from Water: Henry LC: 5.56E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.233E+008 hours (9.303E+006 days) Half-Life from Model Lake : 2.436E+009 hours (1.015E+008 days) Removal In Wastewater Treatment: Total removal: 31.45 percent Total biodegradation: 0.33 percent Total sludge adsorption: 31.12 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 0.0031 0.478 1000 Water 9.57 1.44e+003 1000 Soil 87.3 2.88e+003 1000 Sediment 3.09 1.3e+004 0 Persistence Time: 2.5e+003 hr
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