Try beta.chemspider
- Double-bond stereo
- 6 of 6 defined stereocentres
(3aR,5R,6S,6aR)-5-[(4R)-2,2-Dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyltetrahydrofuro[2,3-d][1,3]dioxol-6-yl (2R,3Z)-2-methyl-3-undecenoate
O=C(O[C@@H]2[C@H]3OC(O[C@H]3O[C@@H]2[C@@H]1OC(OC1)(C)C)(C)C)[C@@H](\C=C/CCCCCCC)C
InChI=1S/C24H40O7/c1-7-8-9-10-11-12-13-14-16(2)21(25)27-19-18(17-15-26-23(3,4)29-17)28-22-20(19)30-24(5,6)31-22/h13-14,16-20,22H,7-12,15H2,1-6H3/b14-13-/t16-,17-,18-,19+,20-,22-/m1/s1
OBXVQGFGORJGLV-PLSVFULRSA-N
CSID:9319794, http://www.chemspider.com/Chemical-Structure.9319794.html (accessed 04:56, Jul 4, 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) = 5.77 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 461.75 (Adapted Stein & Brown method) Melting Pt (deg C): 187.31 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.03E-009 (Modified Grain method) Subcooled liquid VP: 2.51E-007 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): 0.02035 log Kow used: 5.77 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.13215 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.71E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.433E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.77 (KowWin est) Log Kaw used: -11.155 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.925 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -1.2843 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1965 (months ) Biowin4 (Primary Survey Model) : 3.3545 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2303 Biowin6 (MITI Non-Linear Model): 0.0052 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.8217 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): 3.35E-005 Pa (2.51E-007 mm Hg) Log Koa (Koawin est ): 16.925 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0896 Octanol/air (Koa) model: 2.07E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.764 Mackay model : 0.878 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 108.5075 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 116.1075 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 1.183 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 1.105 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 13.000000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 20.000000 E-17 cm3/molecule-sec [Trans-] Half-Life = 2.116 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 1.375 Hrs (at 7E11 mol/cm3) [Trans-isomer] Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.821 (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 : 8.867E-003 L/mol-sec Kb Half-Life at pH 8: 2.477 years Kb Half-Life at pH 7: 24.768 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.740 (BCF = 5492) log Kow used: 5.77 (estimated) Volatilization from Water: Henry LC: 1.71E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.187E+009 hours (2.994E+008 days) Half-Life from Model Lake : 7.84E+010 hours (3.267E+009 days) Removal In Wastewater Treatment: Total removal: 90.87 percent Total biodegradation: 0.76 percent Total sludge adsorption: 90.11 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 2.64e-006 1.12 1000 Water 3.05 1.44e+003 1000 Soil 54.6 2.88e+003 1000 Sediment 42.3 1.3e+004 0 Persistence Time: 4.82e+003 hr
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