Try beta.chemspider
- 6 of 6 defined stereocentres
(1R,2S,4R,8S,9R,11S)-1-Hydroxy-2,11-dimethyl-7-methylene-6-oxo-5,14-dioxatricyclo[9.2.1.0~4,8~]tetradec-9-yl 2-methylpropanoate
C[C@H]1C[C@@H]2[C@@H]([C@@H](C[C@@]3(CC[C@]1(O3)O)C)OC(=O)C(C)C)C(=C)C(=O)O2
InChI=1S/C19H28O6/c1-10(2)16(20)24-14-9-18(5)6-7-19(22,25-18)11(3)8-13-15(14)12(4)17(21)23-13/h10-11,13-15,22H,4,6-9H2,1-3,5H3/t11-,13+,14+,15-,18-,19+/m0/s1
VKWNXJLVNFOOOS-QNIDSSLUSA-N
CSID:8150889, http://www.chemspider.com/Chemical-Structure.8150889.html (accessed 05:56, Apr 27, 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) = 2.02 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 445.94 (Adapted Stein & Brown method) Melting Pt (deg C): 173.34 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.34E-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): 362.6 log Kow used: 2.02 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 125.93 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.60E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.993E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.02 (KowWin est) Log Kaw used: -11.832 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.852 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2129 Biowin2 (Non-Linear Model) : 0.3290 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2679 (weeks-months) Biowin4 (Primary Survey Model) : 3.4806 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5799 Biowin6 (MITI Non-Linear Model): 0.1677 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6994 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 ): 13.852 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.8 Octanol/air (Koa) model: 17.5 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.99 Mackay model : 0.996 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 48.2215 E-12 cm3/molecule-sec Half-Life = 0.222 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.662 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec Half-Life = 1.007 Days (at 7E11 mol/cm3) Half-Life = 24.179 Hrs 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 : 22.94 Log Koc: 1.361 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.858 (BCF = 7.211) log Kow used: 2.02 (estimated) Volatilization from Water: Henry LC: 3.6E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.053E+010 hours (1.272E+009 days) Half-Life from Model Lake : 3.331E+011 hours (1.388E+010 days) Removal In Wastewater Treatment: Total removal: 2.26 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.17 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 4.54e-005 4.36 1000 Water 22.7 900 1000 Soil 77.2 1.8e+003 1000 Sediment 0.0896 8.1e+003 0 Persistence Time: 1.43e+003 hr
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