Try beta.chemspider
- Double-bond stereo
- 7 of 7 defined stereocentres
(5Z)-7-{(1R,2S,4R,5R,6S,7R)-7-[(1E,3S)-3-Hydroxy-3-(1-methylcyclohexyl)-1-propen-1-yl]-3,8-dioxatricyclo[3.2.1.0~2,4~]oct-6-yl}-5-heptenoic acid
CC1(CCCCC1)[C@H](/C=C/[C@@H]2[C@@H]([C@@H]3[C@@H]4[C@H]([C@@H]2O3)O4)C/C=C\CCCC(=O)O)O
InChI=1S/C23H34O5/c1-23(13-7-4-8-14-23)17(24)12-11-16-15(9-5-2-3-6-10-18(25)26)19-21-22(28-21)20(16)27-19/h2,5,11-12,15-17,19-22,24H,3-4,6-10,13-14H2,1H3,(H,25,26)/b5-2-,12-11+/t15-,16+,17-,19+,20+,21+,22-/m0/s1
CWFUJHUAQKPVLZ-AUTKPTKFSA-N
CSID:4947868, http://www.chemspider.com/Chemical-Structure.4947868.html (accessed 04:32, Apr 27, 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) = 4.57 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 503.20 (Adapted Stein & Brown method) Melting Pt (deg C): 214.10 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.45E-012 (Modified Grain method) Subcooled liquid VP: 1.49E-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): 3.491 log Kow used: 4.57 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 20.566 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Epoxides-acid Vinyl/Allyl Alcohols-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.95E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.134E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.57 (KowWin est) Log Kaw used: -13.546 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.116 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0856 Biowin2 (Non-Linear Model) : 0.0001 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6313 (weeks-months) Biowin4 (Primary Survey Model) : 3.6264 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3086 Biowin6 (MITI Non-Linear Model): 0.0138 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4920 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): 1.99E-008 Pa (1.49E-010 mm Hg) Log Koa (Koawin est ): 18.116 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 151 Octanol/air (Koa) model: 3.21E+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 = 152.9304 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 168.1304 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 0.839 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 0.763 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 26.000000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 40.000000 E-17 cm3/molecule-sec [Trans-] Half-Life = 1.058 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 0.688 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 : 99.81 Log Koc: 1.999 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Ka (acid-catalyzed) at 25 deg C : 3.179E-001 L/mol-sec Ka Half-Life at pH 7: 252.373 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: 4.57 (estimated) Volatilization from Water: Henry LC: 6.95E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.665E+012 hours (6.936E+010 days) Half-Life from Model Lake : 1.816E+013 hours (7.567E+011 days) Removal In Wastewater Treatment: Total removal: 59.66 percent Total biodegradation: 0.55 percent Total sludge adsorption: 59.11 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 3.94e-005 0.649 1000 Water 9.82 900 1000 Soil 81.5 1.8e+003 1000 Sediment 8.64 8.1e+003 0 Persistence Time: 2.01e+003 hr
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