- Double-bond stereo
- 5 of 9 defined stereocentres
(1R)-1,2-Anhydro-1-{(3E,5E)-6-[(2S,3S,6R)-6-(carboxymethyl)-3-methyltetrahydro-2H-pyran-2-yl]-2-methyl-3,5-heptadien-1-yl}-3,6-dideoxy-1,3-dimethyl-4-O-methyl-D-erythro-hexitol
O=C(O)C[C@@H]2O[C@H](C(=C\C=C\C(C)C[C@]1(O[C@@H]1C(C(OC)C(O)C)C)C)\C)[C@@H](C)CC2
InChI=1S/C25H42O6/c1-15(14-25(6)24(31-25)18(4)23(29-7)19(5)26)9-8-10-16(2)22-17(3)11-12-20(30-22)13-21(27)28/h8-10,15,17-20,22-24,26H,11-14H2,1-7H3,(H,27,28)/b9-8+,16-10+/t15?,17-,18?,19?,20+,22+,23?,24+,25+/m0/s1
ISZXEMUWHQLLTC-MDOOIYCASA-N
CSID:8631236, http://www.chemspider.com/Chemical-Structure.8631236.html (accessed 08:13, Mar 28, 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) = 4.85 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 511.43 (Adapted Stein & Brown method) Melting Pt (deg C): 217.47 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.39E-013 (Modified Grain method) Subcooled liquid VP: 8.35E-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): 1.019 log Kow used: 4.85 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 177.24 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Epoxides-acid Vinyl/Allyl Ethers-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.35E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.185E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.85 (KowWin est) Log Kaw used: -14.660 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.510 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.4559 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5163 (weeks-months) Biowin4 (Primary Survey Model) : 3.5473 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1716 Biowin6 (MITI Non-Linear Model): 0.0007 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.4216 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): 1.11E-008 Pa (8.35E-011 mm Hg) Log Koa (Koawin est ): 19.510 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 269 Octanol/air (Koa) model: 7.94E+006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 268.4693 E-12 cm3/molecule-sec Half-Life = 0.040 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 28.685 Min Ozone Reaction: OVERALL Ozone Rate Constant = 100.000000 E-17 cm3/molecule-sec Half-Life = 0.011 Days (at 7E11 mol/cm3) Half-Life = 16.502 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 : 18.14 Log Koc: 1.259 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Ka (acid-catalyzed) at 25 deg C : 4.820E-001 L/mol-sec Ka Half-Life at pH 7: 166.423 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: 4.85 (estimated) Volatilization from Water: Henry LC: 5.35E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.292E+013 hours (9.55E+011 days) Half-Life from Model Lake : 2.5E+014 hours (1.042E+013 days) Removal In Wastewater Treatment: Total removal: 72.39 percent Total biodegradation: 0.64 percent Total sludge adsorption: 71.75 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 5.18e-006 0.214 1000 Water 8.82 900 1000 Soil 76.6 1.8e+003 1000 Sediment 14.5 8.1e+003 0 Persistence Time: 2.14e+003 hr
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