Try beta.chemspider
- Double-bond stereo
- 8 of 9 defined stereocentres
(1R,2S,5R)-2-Isopropyl-5-methylcyclohexyl (1R,3E,4S)-3-(2-{[(1R,2S,5R)-2-isopropyl-5-methylcyclohexyl]oxy}-2-oxoethylidene)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
C[C@@H]1CC[C@H]([C@@H](C1)OC(=O)/C=C\2/[C@@H]3C=C[C@H](C2C(=O)O[C@@H]4C[C@@H](CC[C@H]4C(C)C)C)O3)C(C)C
InChI=1S/C29H44O5/c1-16(2)20-9-7-18(5)13-25(20)33-27(30)15-22-23-11-12-24(32-23)28(22)29(31)34-26-14-19(6)8-10-21(26)17(3)4/h11-12,15-21,23-26,28H,7-10,13-14H2,1-6H3/b22-15-/t18-,19-,20+,21+,23+,24-,25-,26-,28?/m1/s1
LFRMIUNYOKFGNU-JUFQSBHDSA-N
CSID:4579277, http://www.chemspider.com/Chemical-Structure.4579277.html (accessed 12:29, May 16, 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) = 8.47 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 476.78 (Adapted Stein & Brown method) Melting Pt (deg C): 139.96 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.3E-009 (Modified Grain method) Subcooled liquid VP: 1.06E-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): 6.26e-005 log Kow used: 8.47 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0014625 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Esters Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.08E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.253E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 8.47 (KowWin est) Log Kaw used: -5.605 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.075 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5235 Biowin2 (Non-Linear Model) : 0.7362 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4264 (weeks-months) Biowin4 (Primary Survey Model) : 3.6140 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1449 Biowin6 (MITI Non-Linear Model): 0.0023 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4722 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): 1.41E-005 Pa (1.06E-007 mm Hg) Log Koa (Koawin est ): 14.075 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.212 Octanol/air (Koa) model: 29.2 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.885 Mackay model : 0.944 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 134.8344 E-12 cm3/molecule-sec Half-Life = 0.079 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.952 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 27.393749 E-17 cm3/molecule-sec Half-Life = 0.042 Days (at 7E11 mol/cm3) Half-Life = 1.004 Hrs Fraction sorbed to airborne particulates (phi): 0.915 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.089E+005 Log Koc: 5.320 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.564E-003 L/mol-sec Kb Half-Life at pH 8: 14.045 years Kb Half-Life at pH 7: 140.454 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.797 (BCF = 626.3) log Kow used: 8.47 (estimated) Volatilization from Water: Henry LC: 6.08E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.094E+004 hours (872.4 days) Half-Life from Model Lake : 2.286E+005 hours (9525 days) Removal In Wastewater Treatment: Total removal: 94.03 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.25 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 0.00975 0.657 1000 Water 1.9 900 1000 Soil 28.4 1.8e+003 1000 Sediment 69.6 8.1e+003 0 Persistence Time: 3.12e+003 hr
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