Try beta.chemspider
- 1 of 1 defined stereocentres
(4S)-2-(2-{[Dimethyl(2-methyl-2-propanyl)silyl]oxy}-2-propanyl)-4-(2-methyl-2-propanyl)-4,5-dihydro-1,3-oxazole
O(C(C/1=N/[C@@H](C(C)(C)C)CO\1)(C)C)[Si](C(C)(C)C)(C)C
InChI=1S/C16H33NO2Si/c1-14(2,3)12-11-18-13(17-12)16(7,8)19-20(9,10)15(4,5)6/h12H,11H2,1-10H3/t12-/m1/s1
FLVQDUSQAWYKSV-GFCCVEGCSA-N
CSID:9533415, http://www.chemspider.com/Chemical-Structure.9533415.html (accessed 01:43, Jul 4, 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) = 6.50 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 297.57 (Adapted Stein & Brown method) Melting Pt (deg C): 84.21 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000602 (Modified Grain method) Subcooled liquid VP: 0.00222 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): 0.03506 log Kow used: 6.50 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 26.248 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Silanes (alkoxy) Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.35E-005 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.767E-003 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.50 (KowWin est) Log Kaw used: -2.418 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.918 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0532 Biowin2 (Non-Linear Model) : 0.0016 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9009 (months ) Biowin4 (Primary Survey Model) : 2.9553 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0602 Biowin6 (MITI Non-Linear Model): 0.0097 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0429 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): 0.296 Pa (0.00222 mm Hg) Log Koa (Koawin est ): 8.918 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.01E-005 Octanol/air (Koa) model: 0.000203 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000366 Mackay model : 0.00081 Octanol/air (Koa) model: 0.016 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 12.0850 E-12 cm3/molecule-sec Half-Life = 0.885 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 10.621 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.000588 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 9285 Log Koc: 3.968 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 = 4.301 (BCF = 2.002e+004) log Kow used: 6.50 (estimated) Volatilization from Water: Henry LC: 9.35E-005 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 12.6 hours Half-Life from Model Lake : 282.6 hours (11.78 days) Removal In Wastewater Treatment: Total removal: 93.44 percent Total biodegradation: 0.78 percent Total sludge adsorption: 92.63 percent Total to Air: 0.03 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.195 21.2 1000 Water 1.93 1.44e+003 1000 Soil 33.2 2.88e+003 1000 Sediment 64.7 1.3e+004 0 Persistence Time: 4.18e+003 hr
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