Try beta.chemspider
- 2 of 2 defined stereocentres
3-{[(2S,3S)-4-Bromo-3-{[dimethyl(2-methyl-2-propanyl)silyl]oxy}-2-butanyl]amino}-2-cyclohexen-1-one
O=C1\C=C(\N[C@@H](C)[C@H](O[Si](C(C)(C)C)(C)C)CBr)CCC1
InChI=1S/C16H30BrNO2Si/c1-12(18-13-8-7-9-14(19)10-13)15(11-17)20-21(5,6)16(2,3)4/h10,12,15,18H,7-9,11H2,1-6H3/t12-,15+/m0/s1
TVANUVFFFGASDM-SWLSCSKDSA-N
CSID:9397676, http://www.chemspider.com/Chemical-Structure.9397676.html (accessed 01:40, 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) = 4.29 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 375.31 (Adapted Stein & Brown method) Melting Pt (deg C): 130.36 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.9E-006 (Modified Grain method) Subcooled liquid VP: 3.28E-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): 9.425 log Kow used: 4.29 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 903.54 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Vinyl/Allyl Ketones Silanes (alkoxy) Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.57E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.524E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.29 (KowWin est) Log Kaw used: -7.193 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.483 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4989 Biowin2 (Non-Linear Model) : 0.0004 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1861 (months ) Biowin4 (Primary Survey Model) : 3.2077 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0764 Biowin6 (MITI Non-Linear Model): 0.0010 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5704 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): 0.00437 Pa (3.28E-005 mm Hg) Log Koa (Koawin est ): 11.483 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000686 Octanol/air (Koa) model: 0.0746 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0242 Mackay model : 0.052 Octanol/air (Koa) model: 0.857 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 146.5942 E-12 cm3/molecule-sec Half-Life = 0.073 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.876 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): 0.0381 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.633E+004 Log Koc: 4.213 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 = 2.605 (BCF = 402.4) log Kow used: 4.29 (estimated) Volatilization from Water: Henry LC: 1.57E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.235E+005 hours (3.015E+004 days) Half-Life from Model Lake : 7.893E+006 hours (3.289E+005 days) Removal In Wastewater Treatment: Total removal: 44.73 percent Total biodegradation: 0.44 percent Total sludge adsorption: 44.29 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 0.00627 1.63 1000 Water 8.73 1.44e+003 1000 Soil 86 2.88e+003 1000 Sediment 5.26 1.3e+004 0 Persistence Time: 2.72e+003 hr
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