Try beta.chemspider
- Double-bond stereo
2-Methyl-3-butyn-2-yl (2Z)-(4,7,7-trimethyl-3-oxobicyclo[2.2.1]hept-2-ylidene)acetate
CC1(C\2CCC1(C(=O)/C2=C\C(=O)OC(C)(C)C#C)C)C
InChI=1S/C17H22O3/c1-7-15(2,3)20-13(18)10-11-12-8-9-17(6,14(11)19)16(12,4)5/h1,10,12H,8-9H2,2-6H3/b11-10-
OJFOSOPSIPJWLB-KHPPLWFESA-N
CSID:4644810, http://www.chemspider.com/Chemical-Structure.4644810.html (accessed 17:22, May 8, 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) = 5.31 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 341.85 (Adapted Stein & Brown method) Melting Pt (deg C): 119.64 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.37E-005 (Modified Grain method) Subcooled liquid VP: 0.000206 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): 0.5026 log Kow used: 5.31 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.5479 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.51E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.702E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.31 (KowWin est) Log Kaw used: -5.989 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.299 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2461 Biowin2 (Non-Linear Model) : 0.0809 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0742 (months ) Biowin4 (Primary Survey Model) : 3.1983 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6204 Biowin6 (MITI Non-Linear Model): 0.3896 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0586 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): 0.0275 Pa (0.000206 mm Hg) Log Koa (Koawin est ): 11.299 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000109 Octanol/air (Koa) model: 0.0489 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00393 Mackay model : 0.00866 Octanol/air (Koa) model: 0.796 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 40.5470 E-12 cm3/molecule-sec Half-Life = 0.264 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.166 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.140500 E-17 cm3/molecule-sec Half-Life = 1.005 Days (at 7E11 mol/cm3) Half-Life = 24.116 Hrs Fraction sorbed to airborne particulates (phi): 0.0063 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 756.1 Log Koc: 2.879 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.380E-003 L/mol-sec Kb Half-Life at pH 8: 9.230 years Kb Half-Life at pH 7: 92.298 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.390 (BCF = 2453) log Kow used: 5.31 (estimated) Volatilization from Water: Henry LC: 2.51E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.864E+004 hours (1610 days) Half-Life from Model Lake : 4.216E+005 hours (1.757E+004 days) Removal In Wastewater Treatment: Total removal: 85.36 percent Total biodegradation: 0.73 percent Total sludge adsorption: 84.63 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 0.0427 5.01 1000 Water 5.79 1.44e+003 1000 Soil 60.1 2.88e+003 1000 Sediment 34 1.3e+004 0 Persistence Time: 3.14e+003 hr
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