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6-Methoxy-4-(4-methoxyphenyl)-6-methyl-3-methylene-2-[(trimethylsilyl)oxy]-1,2-oxazinane
CC1(CC(C(=C)N(O1)O[Si](C)(C)C)c2ccc(cc2)OC)OC
InChI=1S/C17H27NO4Si/c1-13-16(14-8-10-15(19-3)11-9-14)12-17(2,20-4)21-18(13)22-23(5,6)7/h8-11,16H,1,12H2,2-7H3
VUYPQXNIRNTFJB-UHFFFAOYSA-N
CSID:4421155, http://www.chemspider.com/Chemical-Structure.4421155.html (accessed 10:41, Jun 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) = 5.60 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 371.12 (Adapted Stein & Brown method) Melting Pt (deg C): 134.65 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.27E-006 (Modified Grain method) Subcooled liquid VP: 4.14E-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): 0.1219 log Kow used: 5.60 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 72.823 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.97E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.191E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.60 (KowWin est) Log Kaw used: -6.545 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.145 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2422 Biowin2 (Non-Linear Model) : 0.0161 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0996 (months ) Biowin4 (Primary Survey Model) : 3.2062 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0301 Biowin6 (MITI Non-Linear Model): 0.0115 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7850 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): 0.00552 Pa (4.14E-005 mm Hg) Log Koa (Koawin est ): 12.145 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000543 Octanol/air (Koa) model: 0.343 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0193 Mackay model : 0.0417 Octanol/air (Koa) model: 0.965 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 131.7084 E-12 cm3/molecule-sec Half-Life = 0.081 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.975 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): 0.0305 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.846E+004 Log Koc: 4.266 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 = 3.611 (BCF = 4083) log Kow used: 5.60 (estimated) Volatilization from Water: Henry LC: 6.97E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.543E+005 hours (6430 days) Half-Life from Model Lake : 1.684E+006 hours (7.015E+004 days) Removal In Wastewater Treatment: Total removal: 89.42 percent Total biodegradation: 0.75 percent Total sludge adsorption: 88.67 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 0.012 1.8 1000 Water 4.17 1.44e+003 1000 Soil 52.7 2.88e+003 1000 Sediment 43.1 1.3e+004 0 Persistence Time: 3.73e+003 hr
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