Try beta.chemspider
- 9 of 9 defined stereocentres
(1S,2S,3R,4R,7R,8R,11S,14R,17S)-14-Hydroperoxy-4,8,11-trimethyl-15-methylene-9-oxo-10,18-dioxatetracyclo[9.7.0.0~2,7~.0~3,17~]octadec-4-yl butyrate
O=C3O[C@@]4([C@H]1O[C@H]([C@H]2[C@@H]1[C@@H](CC[C@]2(OC(=O)CCC)C)[C@H]3C)CC(=C)/[C@H](OO)CC4)C
InChI=1S/C24H36O7/c1-6-7-18(25)29-23(4)10-8-15-14(3)22(26)30-24(5)11-9-16(31-27)13(2)12-17-20(23)19(15)21(24)28-17/h14-17,19-21,27H,2,6-12H2,1,3-5H3/t14-,15+,16-,17+,19+,20+,21+,23-,24+/m1/s1
MRBZRDGTPZIYOC-IUROXWAKSA-N
CSID:9212664, http://www.chemspider.com/Chemical-Structure.9212664.html (accessed 02:38, 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) = 3.72 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 521.04 (Adapted Stein & Brown method) Melting Pt (deg C): 222.43 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.2E-011 (Modified Grain method) Subcooled liquid VP: 8.03E-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): 1.197 log Kow used: 3.72 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.040199 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Peroxy Acids Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.11E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.975E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.72 (KowWin est) Log Kaw used: -10.896 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.616 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1729 Biowin2 (Non-Linear Model) : 0.1293 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0820 (months ) Biowin4 (Primary Survey Model) : 3.3592 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5362 Biowin6 (MITI Non-Linear Model): 0.0383 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4832 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 (8.03E-009 mm Hg) Log Koa (Koawin est ): 14.616 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.8 Octanol/air (Koa) model: 101 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 = 98.6487 E-12 cm3/molecule-sec Half-Life = 0.108 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.301 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.200000 E-17 cm3/molecule-sec Half-Life = 0.955 Days (at 7E11 mol/cm3) Half-Life = 22.920 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 : 3.317E+004 Log Koc: 4.521 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 = 2.167 (BCF = 146.9) log Kow used: 3.72 (estimated) Volatilization from Water: Henry LC: 3.11E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.933E+009 hours (1.639E+008 days) Half-Life from Model Lake : 4.291E+010 hours (1.788E+009 days) Removal In Wastewater Treatment: Total removal: 19.08 percent Total biodegradation: 0.23 percent Total sludge adsorption: 18.85 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 0.00024 2.34 1000 Water 8.87 1.44e+003 1000 Soil 89.8 2.88e+003 1000 Sediment 1.33 1.3e+004 0 Persistence Time: 2.86e+003 hr
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