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Butyl 2,2,6-trimethyl-9,10-dioxatricyclo[6.2.2.0~1,6~]dodec-11-en-3-yl carbonate
CCCCOC(=O)OC1CCC2(CC3C=CC2(C1(C)C)OO3)C
InChI=1S/C18H28O5/c1-5-6-11-20-15(19)21-14-8-9-17(4)12-13-7-10-18(17,23-22-13)16(14,2)3/h7,10,13-14H,5-6,8-9,11-12H2,1-4H3
XSGDRKMUKRDUFD-UHFFFAOYSA-N
CSID:341084, http://www.chemspider.com/Chemical-Structure.341084.html (accessed 11:06, 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) = 5.28 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 373.41 (Adapted Stein & Brown method) Melting Pt (deg C): 118.17 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.36E-006 (Modified Grain method) Subcooled liquid VP: 3.65E-005 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): 0.2712 log Kow used: 5.28 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.052647 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 : 7.32E-005 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.863E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.28 (KowWin est) Log Kaw used: -2.524 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.804 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1497 Biowin2 (Non-Linear Model) : 0.0072 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1442 (months ) Biowin4 (Primary Survey Model) : 3.1884 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1962 Biowin6 (MITI Non-Linear Model): 0.0226 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1528 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): 0.00487 Pa (3.65E-005 mm Hg) Log Koa (Koawin est ): 7.804 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000616 Octanol/air (Koa) model: 1.56E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0218 Mackay model : 0.047 Octanol/air (Koa) model: 0.00125 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 72.7905 E-12 cm3/molecule-sec Half-Life = 0.147 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.763 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): 0.0344 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.549E+005 Log Koc: 5.190 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 = 3.368 (BCF = 2335) log Kow used: 5.28 (estimated) Volatilization from Water: Henry LC: 7.32E-005 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 16.24 hours Half-Life from Model Lake : 328.2 hours (13.68 days) Removal In Wastewater Treatment: Total removal: 84.91 percent Total biodegradation: 0.72 percent Total sludge adsorption: 83.81 percent Total to Air: 0.38 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0745 3.08 1000 Water 6.06 1.44e+003 1000 Soil 60.3 2.88e+003 1000 Sediment 33.5 1.3e+004 0 Persistence Time: 2.3e+003 hr
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