Try beta.chemspider
- Double-bond stereo
- 5 of 5 defined stereocentres
(1S,2R,4R,5E,7E,11R,12S)-5-Acetyl-2,12-bis(methoxymethoxy)-2,8,12-trimethyl-15-oxabicyclo[9.3.1]pentadeca-5,7-dien-4-yl acetate
C/C/1=C\C=C(/[C@@H](C[C@@]([C@@H]2CC[C@]([C@H](O2)CC1)(C)OCOC)(C)OCOC)OC(=O)C)\C(=O)C
InChI=1S/C25H40O8/c1-17-8-10-20(18(2)26)21(32-19(3)27)14-25(5,31-16-29-7)23-12-13-24(4,30-15-28-6)22(33-23)11-9-17/h8,10,21-23H,9,11-16H2,1-7H3/b17-8+,20-10-/t21-,22-,23+,24+,25-/m1/s1
MIYOZFXAFQRXNB-PXMZUVMYSA-N
CSID:17282612, http://www.chemspider.com/Chemical-Structure.17282612.html (accessed 12:38, Apr 26, 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) = 2.81 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 496.47 (Adapted Stein & Brown method) Melting Pt (deg C): 210.95 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.57E-010 (Modified Grain method) Subcooled liquid VP: 3.37E-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): 4.497 log Kow used: 2.81 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 205.19 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.04E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.895E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.81 (KowWin est) Log Kaw used: -14.371 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.181 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -1.3992 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8138 (months ) Biowin4 (Primary Survey Model) : 3.0228 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1722 Biowin6 (MITI Non-Linear Model): 0.0036 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.4725 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): 4.49E-006 Pa (3.37E-008 mm Hg) Log Koa (Koawin est ): 17.181 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.668 Octanol/air (Koa) model: 3.72E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.96 Mackay model : 0.982 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 361.4536 E-12 cm3/molecule-sec Half-Life = 0.030 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 21.306 Min Ozone Reaction: OVERALL Ozone Rate Constant = 600.604858 E-17 cm3/molecule-sec Half-Life = 0.002 Days (at 7E11 mol/cm3) Half-Life = 2.748 Min Fraction sorbed to airborne particulates (phi): 0.971 (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]: Total Kb for pH > 8 at 25 deg C : 2.805E-003 L/mol-sec Kb Half-Life at pH 8: 7.829 years Kb Half-Life at pH 7: 78.287 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.466 (BCF = 29.25) log Kow used: 2.81 (estimated) Volatilization from Water: Henry LC: 1.04E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.219E+013 hours (5.078E+011 days) Half-Life from Model Lake : 1.329E+014 hours (5.539E+012 days) Removal In Wastewater Treatment: Total removal: 4.36 percent Total biodegradation: 0.11 percent Total sludge adsorption: 4.25 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 2.06e-008 0.043 1000 Water 11.8 1.44e+003 1000 Soil 88 2.88e+003 1000 Sediment 0.191 1.3e+004 0 Persistence Time: 2.59e+003 hr
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