- Double-bond stereo
- 4 of 4 defined stereocentres
(3S,3aS,4R,6aS)-4-Hydroxy-3-[(1Z,4Z,7Z,10Z)-1,4,7,10-tridecatetraen-1-yl]hexahydro-1H-cyclopenta[c]furan-1-one
O=C1O[C@@H](/C=C\C\C=C/C\C=C/C\C=C/CC)[C@H]2[C@@H]1CC[C@H]2O
InChI=1S/C20H28O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-18-19-16(20(22)23-18)14-15-17(19)21/h3-4,6-7,9-10,12-13,16-19,21H,2,5,8,11,14-15H2,1H3/b4-3-,7-6-,10-9-,13-12-/t16-,17+,18-,19-/m0/s1
MUYSCJDPOFJXIF-ZDAITOFNSA-N
CSID:9442080, http://www.chemspider.com/Chemical-Structure.9442080.html (accessed 13:13, 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) = 4.48 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 456.67 (Adapted Stein & Brown method) Melting Pt (deg C): 152.61 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.92E-010 (Modified Grain method) Subcooled liquid VP: 3.84E-009 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): 4.765 log Kow used: 4.48 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.58155 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.22E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.678E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.48 (KowWin est) Log Kaw used: -5.424 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.904 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0382 Biowin2 (Non-Linear Model) : 0.9962 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.0984 (weeks ) Biowin4 (Primary Survey Model) : 4.0187 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6124 Biowin6 (MITI Non-Linear Model): 0.2247 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1769 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): 5.12E-007 Pa (3.84E-009 mm Hg) Log Koa (Koawin est ): 9.904 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.86 Octanol/air (Koa) model: 0.00197 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.995 Mackay model : 0.998 Octanol/air (Koa) model: 0.136 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 242.3213 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 272.7213 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 0.530 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 28.238 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 52.000000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 80.000000 E-17 cm3/molecule-sec [Trans-] Half-Life = 0.529 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 0.344 Hrs (at 7E11 mol/cm3) [Trans-isomer] Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5886 Log Koc: 3.770 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 = 2.748 (BCF = 560.2) log Kow used: 4.48 (estimated) Volatilization from Water: Henry LC: 9.22E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.13E+004 hours (470.7 days) Half-Life from Model Lake : 1.234E+005 hours (5142 days) Removal In Wastewater Treatment: Total removal: 54.97 percent Total biodegradation: 0.51 percent Total sludge adsorption: 54.46 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 0.0331 0.353 1000 Water 22.1 360 1000 Soil 69.8 720 1000 Sediment 8.08 3.24e+003 0 Persistence Time: 502 hr
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