Try beta.chemspider
- 1 of 1 defined stereocentres
(4S)-4-Methyl-6-{[(2-methyl-2-propanyl)(diphenyl)silyl]oxy}hexanal
O=CCC[C@H](C)CCO[Si](c1ccccc1)(c2ccccc2)C(C)(C)C
InChI=1S/C23H32O2Si/c1-20(12-11-18-24)17-19-25-26(23(2,3)4,21-13-7-5-8-14-21)22-15-9-6-10-16-22/h5-10,13-16,18,20H,11-12,17,19H2,1-4H3/t20-/m0/s1
YVQKARDXFWZSOL-FQEVSTJZSA-N
CSID:9947738, http://www.chemspider.com/Chemical-Structure.9947738.html (accessed 13:16, Jun 14, 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) = 7.02 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 420.91 (Adapted Stein & Brown method) Melting Pt (deg C): 150.79 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.34E-007 (Modified Grain method) Subcooled liquid VP: 2.57E-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): 0.004824 log Kow used: 7.02 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.1656 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 : 5.46E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.347E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.02 (KowWin est) Log Kaw used: -4.651 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.671 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9289 Biowin2 (Non-Linear Model) : 0.9989 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2388 (months ) Biowin4 (Primary Survey Model) : 3.3689 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3254 Biowin6 (MITI Non-Linear Model): 0.1115 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2737 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): 0.000343 Pa (2.57E-006 mm Hg) Log Koa (Koawin est ): 11.671 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00875 Octanol/air (Koa) model: 0.115 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.24 Mackay model : 0.412 Octanol/air (Koa) model: 0.902 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 44.6345 E-12 cm3/molecule-sec Half-Life = 0.240 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.876 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.326 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.058E+006 Log Koc: 6.025 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 = 4.782 (BCF = 6.046e+004) log Kow used: 7.02 (estimated) Volatilization from Water: Henry LC: 5.46E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2061 hours (85.86 days) Half-Life from Model Lake : 2.264E+004 hours (943.4 days) Removal In Wastewater Treatment: Total removal: 93.85 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.08 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 0.0498 5.75 1000 Water 1.54 1.44e+003 1000 Soil 31.7 2.88e+003 1000 Sediment 66.7 1.3e+004 0 Persistence Time: 4.69e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight