Try beta.chemspider
- Double-bond stereo
- 3 of 3 defined stereocentres
Methyl (5Z,8Z,10R)-10-hydroxy-10-{(2S,3S)-3-[(2Z,5Z)-2,5-octadien-1-yl]-2-oxiranyl}-5,8-decadienoate
O=C(OC)CCC/C=C\C/C=C\[C@@H](O)[C@@H]1O[C@H]1C\C=C/C\C=C/CC
InChI=1S/C21H32O4/c1-3-4-5-6-10-13-16-19-21(25-19)18(22)15-12-9-7-8-11-14-17-20(23)24-2/h4-5,7-8,10,12-13,15,18-19,21-22H,3,6,9,11,14,16-17H2,1-2H3/b5-4-,8-7-,13-10-,15-12-/t18-,19+,21+/m1/s1
TZZBJXZCAVSJCY-LUQRYRFISA-N
CSID:8580918, http://www.chemspider.com/Chemical-Structure.8580918.html (accessed 10:45, Jun 17, 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) = 6.15 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 432.55 (Adapted Stein & Brown method) Melting Pt (deg C): 150.14 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.08E-009 (Modified Grain method) Subcooled liquid VP: 2.02E-008 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): 0.1149 log Kow used: 6.15 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.1824 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Epoxides Esters Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.74E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.310E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.15 (KowWin est) Log Kaw used: -7.500 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.650 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6756 Biowin2 (Non-Linear Model) : 0.8418 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.0189 (weeks ) Biowin4 (Primary Survey Model) : 3.9627 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5522 Biowin6 (MITI Non-Linear Model): 0.2181 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0866 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): 2.69E-006 Pa (2.02E-008 mm Hg) Log Koa (Koawin est ): 13.650 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.11 Octanol/air (Koa) model: 11 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.976 Mackay model : 0.989 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 242.0616 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 272.4615 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 0.530 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 28.265 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): 0.982 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1023 Log Koc: 3.010 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.016E-002 L/mol-sec Kb Half-Life at pH 8: 266.000 days Kb Half-Life at pH 7: 7.283 years Total Ka (acid-catalyzed) at 25 deg C : 6.901E-003 L/mol-sec Ka Half-Life at pH 7: 31.827 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 4.034 (BCF = 1.082e+004) log Kow used: 6.15 (estimated) Volatilization from Water: Henry LC: 7.74E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.412E+006 hours (5.884E+004 days) Half-Life from Model Lake : 1.54E+007 hours (6.419E+005 days) Removal In Wastewater Treatment: Total removal: 92.70 percent Total biodegradation: 0.77 percent Total sludge adsorption: 91.93 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 0.0158 0.353 1000 Water 6.58 360 1000 Soil 35.3 720 1000 Sediment 58.1 3.24e+003 0 Persistence Time: 1.02e+003 hr
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