- Double-bond stereo
- 3 of 4 defined stereocentres
3-{(1R,2R,3R)-3-Hydroxy-2-[(1E,5Z)-3-hydroxy-1,5-octadien-1-yl]-5-oxocyclopentyl}propanoic acid
CC/C=C\CC(/C=C/[C@H]1[C@@H](CC(=O)[C@@H]1CCC(=O)O)O)O
InChI=1S/C16H24O5/c1-2-3-4-5-11(17)6-7-12-13(8-9-16(20)21)15(19)10-14(12)18/h3-4,6-7,11-14,17-18H,2,5,8-10H2,1H3,(H,20,21)/b4-3-,7-6+/t11?,12-,13-,14-/m1/s1
JRYMJBMHPBGQQB-FZFLTDLBSA-N
CSID:4943482, http://www.chemspider.com/Chemical-Structure.4943482.html (accessed 02:46, Apr 19, 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) = 1.55 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 468.50 (Adapted Stein & Brown method) Melting Pt (deg C): 192.85 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.02E-011 (Modified Grain method) Subcooled liquid VP: 5.92E-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): 1510 log Kow used: 1.55 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 61418 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 : 5.04E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.634E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.55 (KowWin est) Log Kaw used: -12.686 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.236 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1119 Biowin2 (Non-Linear Model) : 0.9556 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.5046 (days-weeks ) Biowin4 (Primary Survey Model) : 4.3115 (hours-days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6808 Biowin6 (MITI Non-Linear Model): 0.3884 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1415 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): 7.89E-008 Pa (5.92E-010 mm Hg) Log Koa (Koawin est ): 14.236 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 38 Octanol/air (Koa) model: 42.3 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 = 158.3059 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 173.5059 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 0.811 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 0.740 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): 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: 1.55 (estimated) Volatilization from Water: Henry LC: 5.04E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2E+011 hours (8.333E+009 days) Half-Life from Model Lake : 2.182E+012 hours (9.09E+010 days) Removal In Wastewater Treatment: Total removal: 1.99 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.90 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 0.000314 0.64 1000 Water 26.6 208 1000 Soil 73.3 416 1000 Sediment 0.0605 1.87e+003 0 Persistence Time: 421 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight