Try beta.chemspider
- Double-bond stereo
- 3 of 5 defined stereocentres
(4S)-4-[(4Z,8E,10Z,15R,17R)-17-Hydroxy-5,12-dimethyl-3-oxo-2,16-dioxabicyclo[13.3.1]nonadeca-4,8,10-trien-17-yl]-1,3-thiazolidin-2-one
CC/1CC[C@@H]2CC(C[C@@](O2)([C@H]3CSC(=O)N3)O)OC(=O)/C=C(\CC/C=C/C=C1)/C
InChI=1S/C22H31NO5S/c1-15-7-5-3-4-6-8-16(2)11-20(24)27-18-12-17(10-9-15)28-22(26,13-18)19-14-29-21(25)23-19/h3-5,7,11,15,17-19,26H,6,8-10,12-14H2,1-2H3,(H,23,25)/b4-3+,7-5-,16-11-/t15?,17-,18?,19-,22-/m1/s1
DDVBPZROPPMBLW-QSULPYCBSA-N
CSID:16735872, http://www.chemspider.com/Chemical-Structure.16735872.html (accessed 23:12, Apr 25, 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) = 4.71 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 624.34 (Adapted Stein & Brown method) Melting Pt (deg C): 270.68 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.96E-017 (Modified Grain method) Subcooled liquid VP: 2.5E-014 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): 0.2143 log Kow used: 4.71 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 68.772 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Thiazolidinones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.07E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.284E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.71 (KowWin est) Log Kaw used: -13.605 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.315 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2693 Biowin2 (Non-Linear Model) : 0.0456 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1403 (months ) Biowin4 (Primary Survey Model) : 3.4989 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0470 Biowin6 (MITI Non-Linear Model): 0.0057 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7926 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): 3.33E-012 Pa (2.5E-014 mm Hg) Log Koa (Koawin est ): 18.315 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 9E+005 Octanol/air (Koa) model: 5.07E+005 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 = 245.2312 E-12 cm3/molecule-sec Half-Life = 0.044 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.523 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 39.393749 E-17 cm3/molecule-sec Half-Life = 0.029 Days (at 7E11 mol/cm3) Half-Life = 41.891 Min 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 : 548.6 Log Koc: 2.739 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 = 2.925 (BCF = 842.2) log Kow used: 4.71 (estimated) Volatilization from Water: Henry LC: 6.07E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.98E+012 hours (8.252E+010 days) Half-Life from Model Lake : 2.16E+013 hours (9.002E+011 days) Removal In Wastewater Treatment: Total removal: 66.44 percent Total biodegradation: 0.60 percent Total sludge adsorption: 65.84 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 0.00954 0.419 1000 Water 10.5 1.44e+003 1000 Soil 72.6 2.88e+003 1000 Sediment 16.9 1.3e+004 0 Persistence Time: 1.99e+003 hr
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