- Double-bond stereo
- 4 of 5 defined stereocentres
(4S)-2-{(1S)-1-Hydroxy-2-methyl-1-[(2S,2'E,4R,4'R)-2'-(6-oxo-2,4-cyclohexadien-1-ylidene)-2,4'-bi-1,3-thiazolidin-4-yl]-2-propanyl}-4-methyl-4,5-dihydro-1,3-thiazole-4-carboxylic acid
C[C@@]1(CSC(=N1)C(C)(C)[C@@H]([C@@H]2CSC(N2)[C@H]3CS/C(=C/4\C=CC=CC4=O)/N3)O)C(=O)O
InChI=1S/C21H27N3O4S3/c1-20(2,18-24-21(3,10-31-18)19(27)28)15(26)12-8-30-17(22-12)13-9-29-16(23-13)11-6-4-5-7-14(11)25/h4-7,12-13,15,17,22-23,26H,8-10H2,1-3H3,(H,27,28)/b16-11+/t12-,13+,15+,17?,21+/m0/s1
CARQCAHMXWHUIE-NRMQOZBLSA-N
CSID:4575439, http://www.chemspider.com/Chemical-Structure.4575439.html (accessed 20:04, Mar 28, 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) = 0.62 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 737.46 (Adapted Stein & Brown method) Melting Pt (deg C): 341.62 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.42E-021 (Modified Grain method) Subcooled liquid VP: 5.7E-018 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): 2.36 log Kow used: 0.62 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 37420 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines-acid Vinyl/Allyl Ketones-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.84E-022 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.813E-022 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.62 (KowWin est) Log Kaw used: -20.124 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.744 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6963 Biowin2 (Non-Linear Model) : 0.0230 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2615 (weeks-months) Biowin4 (Primary Survey Model) : 3.4253 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0129 Biowin6 (MITI Non-Linear Model): 0.0004 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4905 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): 7.6E-016 Pa (5.7E-018 mm Hg) Log Koa (Koawin est ): 20.744 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.95E+009 Octanol/air (Koa) model: 1.36E+008 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 = 361.4565 E-12 cm3/molecule-sec Half-Life = 0.030 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 21.306 Min Ozone Reaction: OVERALL Ozone Rate Constant = 0.985000 E-17 cm3/molecule-sec Half-Life = 1.163 Days (at 7E11 mol/cm3) Half-Life = 27.923 Hrs 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 : 2395 Log Koc: 3.379 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: 0.62 (estimated) Volatilization from Water: Henry LC: 1.84E-022 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.983E+018 hours (2.91E+017 days) Half-Life from Model Lake : 7.618E+019 hours (3.174E+018 days) Removal In Wastewater Treatment: Total removal: 1.86 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.77 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 0.00114 0.693 1000 Water 43.9 900 1000 Soil 56 1.8e+003 1000 Sediment 0.0878 8.1e+003 0 Persistence Time: 995 hr
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