Try beta.chemspider
- Double-bond stereo
- 2 of 2 defined stereocentres
(1S,2E,10R)-10-Acetyl-3-methyl-7-methylene-6-oxo-2-cyclodecen-1-yl (2E)-4-hydroxy-4-methyl-2-pentenoate
C/C/1=C\[C@@H]([C@@H](CCC(=C)C(=O)CC1)C(=O)C)OC(=O)/C=C/C(C)(C)O
InChI=1S/C20H28O5/c1-13-6-9-17(22)14(2)7-8-16(15(3)21)18(12-13)25-19(23)10-11-20(4,5)24/h10-12,16,18,24H,2,6-9H2,1,3-5H3/b11-10+,13-12+/t16-,18-/m0/s1
WNLDPFSWPBREOU-SURQFZOFSA-N
CSID:9877727, http://www.chemspider.com/Chemical-Structure.9877727.html (accessed 03:37, 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) = 2.62 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 445.95 (Adapted Stein & Brown method) Melting Pt (deg C): 172.71 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.38E-010 (Modified Grain method) Subcooled liquid VP: 8.05E-009 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): 118.2 log Kow used: 2.62 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 389.62 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Vinyl/Allyl Ketones Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.16E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.232E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.62 (KowWin est) Log Kaw used: -12.324 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.944 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5856 Biowin2 (Non-Linear Model) : 0.3802 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3123 (weeks-months) Biowin4 (Primary Survey Model) : 3.3761 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4587 Biowin6 (MITI Non-Linear Model): 0.1077 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1971 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): 1.07E-006 Pa (8.05E-009 mm Hg) Log Koa (Koawin est ): 14.944 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.8 Octanol/air (Koa) model: 216 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.99 Mackay model : 0.996 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 178.7519 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 181.4119 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 0.718 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 0.708 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 44.225002 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 44.312500 E-17 cm3/molecule-sec [Trans-] Half-Life = 0.622 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 0.621 Hrs (at 7E11 mol/cm3) [Trans-isomer] Fraction sorbed to airborne particulates (phi): 0.993 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 25.72 Log Koc: 1.410 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.051E-004 L/mol-sec Kb Half-Life at pH 8: 107.076 years Kb Half-Life at pH 7: 1070.760 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.319 (BCF = 20.83) log Kow used: 2.62 (estimated) Volatilization from Water: Henry LC: 1.16E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.421E+010 hours (3.926E+009 days) Half-Life from Model Lake : 1.028E+012 hours (4.282E+010 days) Removal In Wastewater Treatment: Total removal: 3.49 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.38 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 1.23e-005 0.434 1000 Water 15 900 1000 Soil 84.9 1.8e+003 1000 Sediment 0.154 8.1e+003 0 Persistence Time: 1.69e+003 hr
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