- Double-bond stereo
- 5 of 5 defined stereocentres
Methyl 4-({(3aR,4R,5R,6aS)-5-hydroxy-4-[(1E,3S)-3-hydroxy-1-octen-1-yl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-2-yl}sulfanyl)butanoate
CCCCC[C@@H](/C=C/[C@H]1[C@@H](C[C@H]2[C@@H]1CC(=N2)SCCCC(=O)OC)O)O
InChI=1S/C20H33NO4S/c1-3-4-5-7-14(22)9-10-15-16-12-19(21-17(16)13-18(15)23)26-11-6-8-20(24)25-2/h9-10,14-18,22-23H,3-8,11-13H2,1-2H3/b10-9+/t14-,15+,16+,17-,18+/m0/s1
TUOQTRVLPKMMDB-KNAQOGQBSA-N
CSID:4947239, http://www.chemspider.com/Chemical-Structure.4947239.html (accessed 00:22, Apr 19, 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) = 5.49 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 488.75 (Adapted Stein & Brown method) Melting Pt (deg C): 202.47 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.82E-012 (Modified Grain method) Subcooled liquid VP: 1.37E-010 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): 0.07996 log Kow used: 5.49 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.3963 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.97E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.149E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.49 (KowWin est) Log Kaw used: -10.094 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.584 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1650 Biowin2 (Non-Linear Model) : 0.9967 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.1101 (weeks ) Biowin4 (Primary Survey Model) : 4.0513 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6348 Biowin6 (MITI Non-Linear Model): 0.2433 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5834 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 1.83E-008 Pa (1.37E-010 mm Hg) Log Koa (Koawin est ): 15.584 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 164 Octanol/air (Koa) model: 942 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 = 96.1770 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 103.7770 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 1.335 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 1.237 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 13.000000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 20.000000 E-17 cm3/molecule-sec [Trans-] Half-Life = 2.116 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 1.375 Hrs (at 7E11 mol/cm3) [Trans-isomer] Reaction With Nitrate Radicals May Be Important! 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 : 883.9 Log Koc: 2.946 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 6.634E-002 L/mol-sec Kb Half-Life at pH 8: 120.916 days Kb Half-Life at pH 7: 3.310 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.524 (BCF = 334.1) log Kow used: 5.49 (estimated) Volatilization from Water: Henry LC: 1.97E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.82E+008 hours (2.425E+007 days) Half-Life from Model Lake : 6.35E+009 hours (2.646E+008 days) Removal In Wastewater Treatment: Total removal: 88.15 percent Total biodegradation: 0.74 percent Total sludge adsorption: 87.41 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 0.0541 1.18 1000 Water 11.7 360 1000 Soil 52 720 1000 Sediment 36.3 3.24e+003 0 Persistence Time: 800 hr
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