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Diethyl 3,3-dimethyl-4-methylene-5-(trimethylsilyl)-1,2-cyclopentanedicarboxylate
CCOC(=O)C1C(C(=C)C(C1C(=O)OCC)(C)C)[Si](C)(C)C
InChI=1S/C17H30O4Si/c1-9-20-15(18)12-13(16(19)21-10-2)17(4,5)11(3)14(12)22(6,7)8/h12-14H,3,9-10H2,1-2,4-8H3
AJGIVECSNSJBDI-UHFFFAOYSA-N
CSID:480805, http://www.chemspider.com/Chemical-Structure.480805.html (accessed 07:11, May 5, 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) = 5.70 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 317.76 (Adapted Stein & Brown method) Melting Pt (deg C): 17.38 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000756 (Modified Grain method) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 0.1172 log Kow used: 5.70 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.015859 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.22E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.771E-003 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.70 (KowWin est) Log Kaw used: -3.595 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.295 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7565 Biowin2 (Non-Linear Model) : 0.9919 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5459 (weeks-months) Biowin4 (Primary Survey Model) : 3.6811 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6473 Biowin6 (MITI Non-Linear Model): 0.2798 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3118 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): 0.101 Pa (0.000756 mm Hg) Log Koa (Koawin est ): 9.295 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.98E-005 Octanol/air (Koa) model: 0.000484 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00107 Mackay model : 0.00238 Octanol/air (Koa) model: 0.0373 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 58.3512 E-12 cm3/molecule-sec Half-Life = 0.183 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.200 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): 0.00172 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2091 Log Koc: 3.320 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.090E-006 L/mol-sec Kb Half-Life at pH 8: 7106.838 years Kb Half-Life at pH 7: 7.107E+004 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.686 (BCF = 4848) log Kow used: 5.70 (estimated) Volatilization from Water: Henry LC: 6.22E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 171.9 hours (7.164 days) Half-Life from Model Lake : 2027 hours (84.46 days) Removal In Wastewater Treatment: Total removal: 90.34 percent Total biodegradation: 0.76 percent Total sludge adsorption: 89.57 percent Total to Air: 0.01 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0821 3.72 1000 Water 5.73 900 1000 Soil 41.5 1.8e+003 1000 Sediment 52.7 8.1e+003 0 Persistence Time: 2.09e+003 hr
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