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- Double-bond stereo
- 4 of 4 defined stereocentres
(4R)-4-[(1Z,5E,7E,11R)-11-Methoxy-1,5,7,13-tetradecatetraen-1-yl]-2-[(1R,2S)-2-methylcyclopropyl]-4,5-dihydro-1,3-thiazole
C[C@H]1C[C@H]1C2=N[C@@H](CS2)/C=C\CC/C=C/C=C/CC[C@H](CC=C)OC
InChI=1S/C22H33NOS/c1-4-13-20(24-3)15-12-10-8-6-5-7-9-11-14-19-17-25-22(23-19)21-16-18(21)2/h4-6,8,10-11,14,18-21H,1,7,9,12-13,15-17H2,2-3H3/b6-5+,10-8+,14-11-/t18-,19+,20-,21+/m0/s1
SSJXRCYFOOLEKV-NDGVNHDXSA-N
CSID:10184026, http://www.chemspider.com/Chemical-Structure.10184026.html (accessed 13:37, 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) = 9.03 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 426.81 (Adapted Stein & Brown method) Melting Pt (deg C): 162.07 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.19E-008 (Modified Grain method) Subcooled liquid VP: 1.84E-006 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): 0.0001063 log Kow used: 9.03 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.00082031 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.98E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.200E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 9.03 (KowWin est) Log Kaw used: -3.486 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.516 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2290 Biowin2 (Non-Linear Model) : 0.0040 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3959 (weeks-months) Biowin4 (Primary Survey Model) : 3.3192 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0264 Biowin6 (MITI Non-Linear Model): 0.0039 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3996 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): 0.000245 Pa (1.84E-006 mm Hg) Log Koa (Koawin est ): 12.516 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0122 Octanol/air (Koa) model: 0.805 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.306 Mackay model : 0.495 Octanol/air (Koa) model: 0.985 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 258.7301 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 266.3301 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 29.765 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 28.916 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 46.200001 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 53.200001 E-17 cm3/molecule-sec [Trans-] Half-Life = 35.719 Min (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 31.020 Min (at 7E11 mol/cm3) [Trans-isomer] Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.4 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 7.374E+005 Log Koc: 5.868 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 = 2.035 (BCF = 108.5) log Kow used: 9.03 (estimated) Volatilization from Water: Henry LC: 7.98E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 141.1 hours (5.877 days) Half-Life from Model Lake : 1698 hours (70.74 days) Removal In Wastewater Treatment: Total removal: 94.03 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.25 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 0.00571 0.372 1000 Water 1.9 900 1000 Soil 28.1 1.8e+003 1000 Sediment 70 8.1e+003 0 Persistence Time: 3.1e+003 hr
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