Try beta.chemspider
- 3 of 3 defined stereocentres
[(1R,5R,6R)-6-({[Dimethyl(2-methyl-2-propanyl)silyl]oxy}methyl)-5-isopropyl-2-methyl-2-cyclohexen-1-yl]acetaldehyde
CC(C)(C)[Si](C)(C)OC[C@H]1[C@@H](CC=O)C(/C)=C\C[C@@H]1C(C)C
InChI=1S/C19H36O2Si/c1-14(2)16-10-9-15(3)17(11-12-20)18(16)13-21-22(7,8)19(4,5)6/h9,12,14,16-18H,10-11,13H2,1-8H3/t16-,17+,18-/m1/s1
SBMCHTRKBNMRIH-FGTMMUONSA-N
CSID:9263794, http://www.chemspider.com/Chemical-Structure.9263794.html (accessed 05:19, Jun 13, 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) = 7.04 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 344.33 (Adapted Stein & Brown method) Melting Pt (deg C): 94.91 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.78E-005 (Modified Grain method) Subcooled liquid VP: 0.00018 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): 0.008516 log Kow used: 7.04 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5.5686 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aldehydes Silanes (alkoxy) Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.60E-004 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.896E-003 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.04 (KowWin est) Log Kaw used: -1.832 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.872 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6937 Biowin2 (Non-Linear Model) : 0.9793 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2921 (weeks-months) Biowin4 (Primary Survey Model) : 3.4226 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3402 Biowin6 (MITI Non-Linear Model): 0.0516 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2012 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): 0.024 Pa (0.00018 mm Hg) Log Koa (Koawin est ): 8.872 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000125 Octanol/air (Koa) model: 0.000183 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00449 Mackay model : 0.0099 Octanol/air (Koa) model: 0.0144 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 143.5248 E-12 cm3/molecule-sec Half-Life = 0.075 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.894 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 43.000000 E-17 cm3/molecule-sec Half-Life = 0.027 Days (at 7E11 mol/cm3) Half-Life = 38.378 Min Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.0072 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5.564E+004 Log Koc: 4.745 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 = 4.752 (BCF = 5.65e+004) log Kow used: 7.04 (estimated) Volatilization from Water: Henry LC: 0.00036 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.768 hours Half-Life from Model Lake : 203.1 hours (8.462 days) Removal In Wastewater Treatment: Total removal: 93.87 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.06 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 0.00791 0.471 1000 Water 2.11 900 1000 Soil 29.4 1.8e+003 1000 Sediment 68.4 8.1e+003 0 Persistence Time: 2.94e+003 hr
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