Try beta.chemspider
- 3 of 4 defined stereocentres
1-{[(1R,2S,5R)-2-Isopropyl-5-methylcyclohexyl]oxy}-1-(2-methylphenyl)-1,2,3,4-tetrahydro-1-benzosiline
O([C@H]1[C@H](C(C)C)CC[C@@H](C)C1)[Si]3(c2ccccc2CCC3)c4ccccc4C
InChI=1S/C26H36OSi/c1-19(2)23-16-15-20(3)18-24(23)27-28(25-13-7-5-10-21(25)4)17-9-12-22-11-6-8-14-26(22)28/h5-8,10-11,13-14,19-20,23-24H,9,12,15-18H2,1-4H3/t20-,23+,24-,28?/m1/s1
VDMFNYLFNNDUCX-VGVSGLOYSA-N
CSID:9478917, http://www.chemspider.com/Chemical-Structure.9478917.html (accessed 18:28, Apr 24, 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) = 9.76 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 434.89 (Adapted Stein & Brown method) Melting Pt (deg C): 173.15 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.4E-008 (Modified Grain method) Subcooled liquid VP: 1.16E-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): 1.566e-005 log Kow used: 9.76 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.00077077 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Silanes (alkoxy) Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.47E-004 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.122E-003 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 9.76 (KowWin est) Log Kaw used: -1.996 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.756 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6699 Biowin2 (Non-Linear Model) : 0.1958 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1817 (months ) Biowin4 (Primary Survey Model) : 3.1442 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3180 Biowin6 (MITI Non-Linear Model): 0.0010 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3072 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): 0.000155 Pa (1.16E-006 mm Hg) Log Koa (Koawin est ): 11.756 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0194 Octanol/air (Koa) model: 0.14 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.412 Mackay model : 0.608 Octanol/air (Koa) model: 0.918 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 45.4729 E-12 cm3/molecule-sec Half-Life = 0.235 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.823 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.51 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6.408E+007 Log Koc: 7.807 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 = 1.026 (BCF = 10.63) log Kow used: 9.76 (estimated) Volatilization from Water: Henry LC: 0.000247 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.719 hours Half-Life from Model Lake : 239.5 hours (9.977 days) Removal In Wastewater Treatment: Total removal: 94.04 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.26 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 0.0469 5.64 1000 Water 1.36 1.44e+003 1000 Soil 31.2 2.88e+003 1000 Sediment 67.4 1.3e+004 0 Persistence Time: 4.83e+003 hr
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