Try beta.chemspider
- Double-bond stereo
- 4 of 4 defined stereocentres
3-{(1R,2R,3R)-3-Hydroxy-2-[(1E,3S)-3-hydroxy-1-octen-1-yl]-5-oxocyclopentyl}propanoic acid
CCCCC[C@@H](/C=C/[C@H]1[C@@H](CC(=O)[C@@H]1CCC(=O)O)O)O
InChI=1S/C16H26O5/c1-2-3-4-5-11(17)6-7-12-13(8-9-16(20)21)15(19)10-14(12)18/h6-7,11-14,17-18H,2-5,8-10H2,1H3,(H,20,21)/b7-6+/t11-,12+,13+,14+/m0/s1
FPTFFTMXBKQFKC-JZKKULJYSA-N
CSID:4952478, http://www.chemspider.com/Chemical-Structure.4952478.html (accessed 13:23, Apr 24, 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) = 1.77 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 464.93 (Adapted Stein & Brown method) Melting Pt (deg C): 192.19 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.35E-011 (Modified Grain method) Subcooled liquid VP: 7.67E-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): 963.3 log Kow used: 1.77 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 27952 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Alcohols-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.73E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.502E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.77 (KowWin est) Log Kaw used: -12.630 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.400 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1109 Biowin2 (Non-Linear Model) : 0.9544 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.5002 (days-weeks ) Biowin4 (Primary Survey Model) : 4.3086 (hours-days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7613 Biowin6 (MITI Non-Linear Model): 0.5720 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3406 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 1.02E-007 Pa (7.67E-010 mm Hg) Log Koa (Koawin est ): 14.400 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 29.3 Octanol/air (Koa) model: 61.7 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 105.2110 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 112.8110 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 1.220 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 1.138 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 13.000000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 20.000000 E-17 cm3/molecule-sec [Trans-] Half-Life = 2.116 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 1.375 Hrs (at 7E11 mol/cm3) [Trans-isomer] Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 10 Log Koc: 1.000 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: 1.77 (estimated) Volatilization from Water: Henry LC: 5.73E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.765E+011 hours (7.354E+009 days) Half-Life from Model Lake : 1.925E+012 hours (8.023E+010 days) Removal In Wastewater Treatment: Total removal: 2.08 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.99 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 0.000268 1.13 1000 Water 24.6 208 1000 Soil 75.3 416 1000 Sediment 0.0643 1.87e+003 0 Persistence Time: 431 hr
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