Try beta.chemspider
- Double-bond stereo
- 4 of 5 defined stereocentres
Methyl (1S,4S,5R,9S)-4-[(2E)-1-acetoxy-4-(3,3-dimethyl-2-oxiranyl)-2-buten-2-yl]-1-methyl-6-methylene-10-oxabicyclo[7.1.0]decane-5-carboxylate
CC(=O)OC/C(=C/CC1C(O1)(C)C)/[C@H]2CC[C@]3([C@@H](O3)CCC(=C)[C@@H]2C(=O)OC)C
InChI=1S/C23H34O6/c1-14-7-9-19-23(5,29-19)12-11-17(20(14)21(25)26-6)16(13-27-15(2)24)8-10-18-22(3,4)28-18/h8,17-20H,1,7,9-13H2,2-6H3/b16-8-/t17-,18?,19+,20+,23+/m1/s1
IUVFOVFYOYFLRB-CUAQSNGHSA-N
CSID:8516755, http://www.chemspider.com/Chemical-Structure.8516755.html (accessed 07:01, Apr 24, 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) = 5.15 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 419.64 (Adapted Stein & Brown method) Melting Pt (deg C): 142.22 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.8E-007 (Modified Grain method) Subcooled liquid VP: 2.76E-006 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): 0.112 log Kow used: 5.15 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5.1735 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Diepoxides Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.32E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.597E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.15 (KowWin est) Log Kaw used: -8.268 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.418 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.1602 Biowin2 (Non-Linear Model) : 0.0073 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1396 (months ) Biowin4 (Primary Survey Model) : 3.3928 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5765 Biowin6 (MITI Non-Linear Model): 0.0941 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8919 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): 0.000368 Pa (2.76E-006 mm Hg) Log Koa (Koawin est ): 13.418 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00815 Octanol/air (Koa) model: 6.43 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.227 Mackay model : 0.395 Octanol/air (Koa) model: 0.998 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 156.3393 E-12 cm3/molecule-sec Half-Life = 0.068 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.821 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 44.200001 E-17 cm3/molecule-sec Half-Life = 0.026 Days (at 7E11 mol/cm3) Half-Life = 37.336 Min Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.311 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 492.7 Log Koc: 2.693 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.467E-001 L/mol-sec Kb Half-Life at pH 8: 23.139 days Kb Half-Life at pH 7: 231.387 days Total Ka (acid-catalyzed) at 25 deg C : 1.198E+001 L/mol-sec Ka Half-Life at pH 7: 6.697 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.264 (BCF = 1836) log Kow used: 5.15 (estimated) Volatilization from Water: Henry LC: 1.32E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.943E+006 hours (3.726E+005 days) Half-Life from Model Lake : 9.756E+007 hours (4.065E+006 days) Removal In Wastewater Treatment: Total removal: 81.93 percent Total biodegradation: 0.71 percent Total sludge adsorption: 81.22 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 0.000611 0.451 1000 Water 5.7 1.44e+003 1000 Soil 70.2 2.88e+003 1000 Sediment 24 1.3e+004 0 Persistence Time: 3.56e+003 hr
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