Try beta.chemspider
- Double-bond stereo
- 3 of 4 defined stereocentres
(5Z)-7-{(1R,4S,5R)-4-Hydroxy-5-[(1E)-3-hydroxy-5-phenyl-1-penten-1-yl]-3,3-dimethyl-2-oxocyclopentyl}-5-heptenoic acid
O=C2C(C)(C)[C@@H](O)[C@H](/C=C/C(O)CCc1ccccc1)[C@H]2C\C=C/CCCC(=O)O
InChI=1S/C25H34O5/c1-25(2)23(29)20(12-8-3-4-9-13-22(27)28)21(24(25)30)17-16-19(26)15-14-18-10-6-5-7-11-18/h3,5-8,10-11,16-17,19-21,24,26,30H,4,9,12-15H2,1-2H3,(H,27,28)/b8-3-,17-16+/t19?,20-,21-,24+/m1/s1
XBDPKIKSINIXBV-WWYBHACOSA-N
CSID:8584991, http://www.chemspider.com/Chemical-Structure.8584991.html (accessed 11:20, May 10, 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) = 4.62 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 577.98 (Adapted Stein & Brown method) Melting Pt (deg C): 249.03 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.88E-016 (Modified Grain method) Subcooled liquid VP: 1.87E-013 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): 0.6962 log Kow used: 4.62 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 11.829 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Surfactants-anionic-acid Vinyl/Allyl Alcohols-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.51E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.390E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.62 (KowWin est) Log Kaw used: -13.410 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.030 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9460 Biowin2 (Non-Linear Model) : 0.5500 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6802 (weeks-months) Biowin4 (Primary Survey Model) : 3.6548 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4124 Biowin6 (MITI Non-Linear Model): 0.0585 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1893 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): 2.49E-011 Pa (1.87E-013 mm Hg) Log Koa (Koawin est ): 18.030 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.2E+005 Octanol/air (Koa) model: 2.63E+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 = 165.6961 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 180.8961 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 0.775 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 0.710 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 : 142 Log Koc: 2.152 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: 4.62 (estimated) Volatilization from Water: Henry LC: 9.51E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.253E+012 hours (5.223E+010 days) Half-Life from Model Lake : 1.367E+013 hours (5.698E+011 days) Removal In Wastewater Treatment: Total removal: 62.16 percent Total biodegradation: 0.57 percent Total sludge adsorption: 61.60 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 0.0161 0.629 1000 Water 12.9 900 1000 Soil 74.4 1.8e+003 1000 Sediment 12.7 8.1e+003 0 Persistence Time: 1.41e+003 hr
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