Try beta.chemspider
- Double-bond stereo
- 3 of 3 defined stereocentres
{[(1E,3aR,4S,7aS)-1-Ethylidene-7a-methyloctahydro-1H-inden-4-yl]oxy}(dimethyl)(2-methyl-2-propanyl)silane
O([C@H]2CCC[C@@]1(C(=C\C)\CC[C@H]12)C)[Si](C(C)(C)C)(C)C
InChI=1S/C18H34OSi/c1-8-14-11-12-15-16(10-9-13-18(14,15)5)19-20(6,7)17(2,3)4/h8,15-16H,9-13H2,1-7H3/b14-8+/t15-,16-,18+/m0/s1
PNDBEHUCPLMHFX-GSHBZHLRSA-N
CSID:9956074, http://www.chemspider.com/Chemical-Structure.9956074.html (accessed 08:13, 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) = 7.28 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 306.60 (Adapted Stein & Brown method) Melting Pt (deg C): 79.35 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000417 (Modified Grain method) Subcooled liquid VP: 0.00137 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): 0.008011 log Kow used: 7.28 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.4092 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Silanes (alkoxy) Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.73E-001 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.017E-002 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.28 (KowWin est) Log Kaw used: 0.850 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.430 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2395 Biowin2 (Non-Linear Model) : 0.0098 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1240 (months ) Biowin4 (Primary Survey Model) : 3.1159 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1037 Biowin6 (MITI Non-Linear Model): 0.0164 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9841 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): 0.183 Pa (0.00137 mm Hg) Log Koa (Koawin est ): 6.430 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.64E-005 Octanol/air (Koa) model: 6.61E-007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000593 Mackay model : 0.00131 Octanol/air (Koa) model: 5.29E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 114.0972 E-12 cm3/molecule-sec Half-Life = 0.094 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.125 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 7.393750 E-17 cm3/molecule-sec Half-Life = 0.155 Days (at 7E11 mol/cm3) Half-Life = 3.720 Hrs Fraction sorbed to airborne particulates (phi): 0.000953 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.956E+005 Log Koc: 5.471 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 = 4.426 (BCF = 2.669e+004) log Kow used: 7.28 (estimated) Volatilization from Water: Henry LC: 0.173 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.757 hours Half-Life from Model Lake : 163.1 hours (6.795 days) Removal In Wastewater Treatment: Total removal: 94.81 percent Total biodegradation: 0.69 percent Total sludge adsorption: 88.35 percent Total to Air: 5.76 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0156 1.4 1000 Water 1.48 1.44e+003 1000 Soil 30.5 2.88e+003 1000 Sediment 68 1.3e+004 0 Persistence Time: 4.47e+003 hr
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