- 8 of 8 defined stereocentres
4-[(1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-Trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.0~4,13~.0~8,13~]hexadec-10-yl]thiomorpholine 1,1-dioxide
C[C@@H]1CC[C@H]2[C@H]([C@@H](O[C@H]3[C@@]24[C@H]1CC[C@](O3)(OO4)C)N5CCS(=O)(=O)CC5)C
InChI=1S/C19H31NO6S/c1-12-4-5-15-13(2)16(20-8-10-27(21,22)11-9-20)23-17-19(15)14(12)6-7-18(3,24-17)25-26-19/h12-17H,4-11H2,1-3H3/t12-,13-,14+,15+,16-,17-,18-,19-/m1/s1
FDMUNKXWYMSZIR-NQWKWHCYSA-N
CSID:9706240, http://www.chemspider.com/Chemical-Structure.9706240.html (accessed 11:03, Mar 21, 2023)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 1.52 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 471.45 (Adapted Stein & Brown method) Melting Pt (deg C): 199.26 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.09E-009 (Modified Grain method) Subcooled liquid VP: 1.44E-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): 1543 log Kow used: 1.52 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 469.09 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Peroxy Acids Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.90E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.156E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.52 (KowWin est) Log Kaw used: -11.491 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.011 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.7114 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6155 (recalcitrant) Biowin4 (Primary Survey Model) : 2.6541 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1953 Biowin6 (MITI Non-Linear Model): 0.0003 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.3839 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): 1.92E-005 Pa (1.44E-007 mm Hg) Log Koa (Koawin est ): 13.011 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.156 Octanol/air (Koa) model: 2.52 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.849 Mackay model : 0.926 Octanol/air (Koa) model: 0.995 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 271.5531 E-12 cm3/molecule-sec Half-Life = 0.039 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 28.360 Min Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.888 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3180 Log Koc: 3.502 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 = 0.469 (BCF = 2.943) log Kow used: 1.52 (estimated) Volatilization from Water: Henry LC: 7.9E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.485E+010 hours (6.188E+008 days) Half-Life from Model Lake : 1.62E+011 hours (6.75E+009 days) Removal In Wastewater Treatment: Total removal: 1.98 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.89 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 4.71e-006 0.945 1000 Water 36.8 4.32e+003 1000 Soil 63.1 8.64e+003 1000 Sediment 0.0974 3.89e+004 0 Persistence Time: 2.09e+003 hr
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