Try beta.chemspider
- 1 of 1 defined stereocentres
2-Methyl-2-propanyl [(3R)-8-hydroxy-1-(trimethylsilyl)-1-octyn-3-yl]carbamate
CC(C)(C)OC(=O)N[C@H](CCCCCO)C#C[Si](C)(C)C
InChI=1S/C16H31NO3Si/c1-16(2,3)20-15(19)17-14(10-8-7-9-12-18)11-13-21(4,5)6/h14,18H,7-10,12H2,1-6H3,(H,17,19)/t14-/m1/s1
OXUAMWJPENDIMM-CQSZACIVSA-N
CSID:8718617, http://www.chemspider.com/Chemical-Structure.8718617.html (accessed 01:45, 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) = 4.39 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 368.87 (Adapted Stein & Brown method) Melting Pt (deg C): 132.20 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.26E-007 (Modified Grain method) Subcooled liquid VP: 1.49E-006 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): 1.83 log Kow used: 4.39 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.53962 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.11E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.840E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.39 (KowWin est) Log Kaw used: -9.343 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.733 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6526 Biowin2 (Non-Linear Model) : 0.2613 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4075 (weeks-months) Biowin4 (Primary Survey Model) : 3.5650 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1636 Biowin6 (MITI Non-Linear Model): 0.0732 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1213 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): 0.000199 Pa (1.49E-006 mm Hg) Log Koa (Koawin est ): 13.733 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0151 Octanol/air (Koa) model: 13.3 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.353 Mackay model : 0.547 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 58.3602 E-12 cm3/molecule-sec Half-Life = 0.183 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.199 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.003000 E-17 cm3/molecule-sec Half-Life = 382.000 Days (at 7E11 mol/cm3) Fraction sorbed to airborne particulates (phi): 0.45 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1056 Log Koc: 3.024 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 4.928E-006 L/mol-sec Kb Half-Life at pH 8: 4456.481 years Kb Half-Life at pH 7: 4.456E+004 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.679 (BCF = 477.3) log Kow used: 4.39 (estimated) Volatilization from Water: Henry LC: 1.11E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.339E+007 hours (3.891E+006 days) Half-Life from Model Lake : 1.019E+009 hours (4.245E+007 days) Removal In Wastewater Treatment: Total removal: 50.14 percent Total biodegradation: 0.48 percent Total sludge adsorption: 49.66 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 0.000125 4.4 1000 Water 10.3 900 1000 Soil 83.7 1.8e+003 1000 Sediment 5.99 8.1e+003 0 Persistence Time: 1.96e+003 hr
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