Try beta.chemspider
- 1 of 2 defined stereocentres
(6R)-6-({[Dimethyl(2-methyl-2-propanyl)silyl]oxy}methyl)-3,3,6-trimethyl-3,3a,4,5,6,7-hexahydro-2,1-benzoxazole
N=1OC(C2C=1C[C@](CC2)(C)CO[Si](C(C)(C)C)(C)C)(C)C
InChI=1S/C17H33NO2Si/c1-15(2,3)21(7,8)19-12-17(6)10-9-13-14(11-17)18-20-16(13,4)5/h13H,9-12H2,1-8H3/t13?,17-/m1/s1
FPCVGPQILMZPCW-LRHAYUFXSA-N
CSID:9209466, http://www.chemspider.com/Chemical-Structure.9209466.html (accessed 02:08, 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) = 6.02 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 324.32 (Adapted Stein & Brown method) Melting Pt (deg C): 112.02 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.39E-005 (Modified Grain method) Subcooled liquid VP: 0.000532 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): 0.07536 log Kow used: 6.02 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.30346 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Silanes (alkoxy) Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.81E-003 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.020E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.02 (KowWin est) Log Kaw used: -1.131 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.151 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0474 Biowin2 (Non-Linear Model) : 0.0014 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8743 (months ) Biowin4 (Primary Survey Model) : 2.9379 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1125 Biowin6 (MITI Non-Linear Model): 0.0162 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0978 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): 0.0709 Pa (0.000532 mm Hg) Log Koa (Koawin est ): 7.151 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.23E-005 Octanol/air (Koa) model: 3.48E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00153 Mackay model : 0.00337 Octanol/air (Koa) model: 0.000278 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 14.8603 E-12 cm3/molecule-sec Half-Life = 0.720 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 8.637 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00245 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.006E+005 Log Koc: 5.603 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 = 3.938 (BCF = 8676) log Kow used: 6.02 (estimated) Volatilization from Water: Henry LC: 0.00181 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.372 hours Half-Life from Model Lake : 173.9 hours (7.245 days) Removal In Wastewater Treatment: Total removal: 92.48 percent Total biodegradation: 0.75 percent Total sludge adsorption: 90.42 percent Total to Air: 1.31 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.284 17.3 1000 Water 2.56 1.44e+003 1000 Soil 45.2 2.88e+003 1000 Sediment 51.9 1.3e+004 0 Persistence Time: 3.06e+003 hr
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