Try beta.chemspider
- Double-bond stereo
- 4 of 4 defined stereocentres
(4R,5S,7E,8S,9R)-8-Chloro-7-(2,4-hexadiyn-1-ylidene)-9-hydroxy-1,6-dioxaspiro[4.4]non-2-en-4-yl acetate
CC#CC#C/C=C/1\[C@H]([C@@H]([C@]2(O1)[C@@H](C=CO2)OC(=O)C)O)Cl
InChI=1S/C15H13ClO5/c1-3-4-5-6-7-11-13(16)14(18)15(21-11)12(8-9-19-15)20-10(2)17/h7-9,12-14,18H,1-2H3/b11-7+/t12-,13-,14+,15-/m1/s1
OMTKEJWBQVTEHK-ZLGGFXMGSA-N
CSID:9805682, http://www.chemspider.com/Chemical-Structure.9805682.html (accessed 02:18, Apr 29, 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): 410.67 (Adapted Stein & Brown method) Melting Pt (deg C): 170.87 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.79E-009 (Modified Grain method) Subcooled liquid VP: 8.99E-008 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): 23.38 log Kow used: 3.72 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2634.4 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Vinyl/Allyl Halides Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.23E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.847E-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: -9.529 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.249 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0566 Biowin2 (Non-Linear Model) : 0.0013 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4145 (weeks-months) Biowin4 (Primary Survey Model) : 3.4872 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4269 Biowin6 (MITI Non-Linear Model): 0.0252 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0159 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): 1.2E-005 Pa (8.99E-008 mm Hg) Log Koa (Koawin est ): 13.249 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.25 Octanol/air (Koa) model: 4.36 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.9 Mackay model : 0.952 Octanol/air (Koa) model: 0.997 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 298.4429 E-12 cm3/molecule-sec Half-Life = 0.036 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 25.804 Min Ozone Reaction: OVERALL Ozone Rate Constant = 11.381000 E-17 cm3/molecule-sec Half-Life = 0.101 Days (at 7E11 mol/cm3) Half-Life = 2.417 Hrs Fraction sorbed to airborne particulates (phi): 0.926 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 10 Log Koc: 1.000 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.805E-003 L/mol-sec Kb Half-Life at pH 8: 7.829 years Kb Half-Life at pH 7: 78.287 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.167 (BCF = 146.7) log Kow used: 3.72 (estimated) Volatilization from Water: Henry LC: 7.23E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.423E+008 hours (5.929E+006 days) Half-Life from Model Lake : 1.552E+009 hours (6.467E+007 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 0.000654 0.634 1000 Water 11.4 900 1000 Soil 87.2 1.8e+003 1000 Sediment 1.4 8.1e+003 0 Persistence Time: 1.83e+003 hr
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