Try beta.chemspider
- Double-bond stereo
- 7 of 7 defined stereocentres
(1R,3S,5Z)-5-[(2E)-2-{(1R,3aS,7aR)-1-[(2R,6S)-6-Hydroxy-6-(1,3-thiazol-2-yl)-2-hexanyl]-7a-methyloctahydro-4H-inden-4-ylidene}ethylidene]-4-methylene-1,3-cyclohexanediol
C[C@H](CCC[C@@H](c1nccs1)O)[C@H]2CC[C@@H]\3[C@@]2(CCC/C3=C\C=C/4\C[C@H](C[C@@H](C4=C)O)O)C
InChI=1S/C28H41NO3S/c1-18(6-4-8-25(31)27-29-14-15-33-27)23-11-12-24-20(7-5-13-28(23,24)3)9-10-21-16-22(30)17-26(32)19(21)2/h9-10,14-15,18,22-26,30-32H,2,4-8,11-13,16-17H2,1,3H3/b20-9+,21-10-/t18-,22-,23-,24+,25+,26+,28-/m1/s1
AZVJHDPZXYTKQV-IVTJTYBZSA-N
CSID:10126023, http://www.chemspider.com/Chemical-Structure.10126023.html (accessed 07:29, Apr 23, 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) = 7.37 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 592.54 (Adapted Stein & Brown method) Melting Pt (deg C): 255.82 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.73E-017 (Modified Grain method) Subcooled liquid VP: 1.56E-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): 0.0005545 log Kow used: 7.37 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.14038 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Benzyl Alcohols Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.00E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.294E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.37 (KowWin est) Log Kaw used: -9.388 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.758 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8152 Biowin2 (Non-Linear Model) : 0.1131 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4246 (weeks-months) Biowin4 (Primary Survey Model) : 3.4021 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1776 Biowin6 (MITI Non-Linear Model): 0.0090 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4810 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): 2.08E-012 Pa (1.56E-014 mm Hg) Log Koa (Koawin est ): 16.758 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.44E+006 Octanol/air (Koa) model: 1.41E+004 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 = 315.4505 E-12 cm3/molecule-sec Half-Life = 0.034 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 24.413 Min Ozone Reaction: OVERALL Ozone Rate Constant = 223.583740 E-17 cm3/molecule-sec Half-Life = 0.005 Days (at 7E11 mol/cm3) Half-Life = 7.381 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 : 9.58E+005 Log Koc: 5.981 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 = 3.657 (BCF = 4536) log Kow used: 7.37 (estimated) Volatilization from Water: Henry LC: 1E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.272E+008 hours (5.298E+006 days) Half-Life from Model Lake : 1.387E+009 hours (5.78E+007 days) Removal In Wastewater Treatment: Total removal: 93.95 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.18 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 0.00167 0.107 1000 Water 2.01 900 1000 Soil 28.4 1.8e+003 1000 Sediment 69.6 8.1e+003 0 Persistence Time: 3.06e+003 hr
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