Try beta.chemspider
- Double-bond stereo
- 4 of 4 defined stereocentres
(3R,5R,7E,9S,12E,14S)-14-Ethyl-5-hydroxy-5-(hydroxymethyl)-3,7,9,13-tetramethyl-11-methyleneoxacyclotetradeca-7,12-diene-2,4-dione
O=C1[C@@](O)(C/C(=C/[C@@H](C)CC(=C)/C=C(\C)[C@@H](OC(=O)[C@@H]1C)CC)C)CO
InChI=1S/C21H32O5/c1-7-18-16(5)10-14(3)8-13(2)9-15(4)11-21(25,12-22)19(23)17(6)20(24)26-18/h9-10,13,17-18,22,25H,3,7-8,11-12H2,1-2,4-6H3/b15-9+,16-10+/t13-,17+,18-,21+/m0/s1
MRDSIEAKMVLPRW-DIUXPWNFSA-N
CSID:8082753, http://www.chemspider.com/Chemical-Structure.8082753.html (accessed 21:49, Apr 23, 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) = 4.12 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 521.03 (Adapted Stein & Brown method) Melting Pt (deg C): 217.08 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.15E-013 (Modified Grain method) Subcooled liquid VP: 1.29E-011 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): 1.546 log Kow used: 4.12 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 34.993 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.13E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.567E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.12 (KowWin est) Log Kaw used: -6.060 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.180 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7298 Biowin2 (Non-Linear Model) : 0.7014 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4593 (weeks-months) Biowin4 (Primary Survey Model) : 3.5046 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5205 Biowin6 (MITI Non-Linear Model): 0.1035 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3471 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): 1.72E-009 Pa (1.29E-011 mm Hg) Log Koa (Koawin est ): 10.180 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.74E+003 Octanol/air (Koa) model: 0.00372 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.229 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 303.6615 E-12 cm3/molecule-sec Half-Life = 0.035 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 25.361 Min Ozone Reaction: OVERALL Ozone Rate Constant = 143.000000 E-17 cm3/molecule-sec Half-Life = 0.008 Days (at 7E11 mol/cm3) Half-Life = 11.540 Min 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 : 26.72 Log Koc: 1.427 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 = 2.469 (BCF = 294.7) log Kow used: 4.12 (estimated) Volatilization from Water: Henry LC: 2.13E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.248E+004 hours (2187 days) Half-Life from Model Lake : 5.727E+005 hours (2.386E+004 days) Removal In Wastewater Treatment: Total removal: 35.83 percent Total biodegradation: 0.37 percent Total sludge adsorption: 35.46 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 0.00673 0.157 1000 Water 16.7 900 1000 Soil 78 1.8e+003 1000 Sediment 5.23 8.1e+003 0 Persistence Time: 1.11e+003 hr
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