Try beta.chemspider
- 5 of 5 defined stereocentres
{(1R,2S,4aR,8S,8aS)-2-Methyl-8-[(triisopropylsilyl)oxy]-1,2,4a,5,6,7,8,8a-octahydro-1-naphthalenyl}methanol
OC[C@@H]2[C@H](/C=C\[C@H]1CCC[C@H](O[Si](C(C)C)(C(C)C)C(C)C)[C@@H]12)C
InChI=1S/C21H40O2Si/c1-14(2)24(15(3)4,16(5)6)23-20-10-8-9-18-12-11-17(7)19(13-22)21(18)20/h11-12,14-22H,8-10,13H2,1-7H3/t17-,18+,19+,20-,21-/m0/s1
BNRUWIZMEBUHHR-ZPAWYTMASA-N
CSID:8581218, http://www.chemspider.com/Chemical-Structure.8581218.html (accessed 12:45, Apr 26, 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) = 7.01 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 379.91 (Adapted Stein & Brown method) Melting Pt (deg C): 108.60 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.08E-007 (Modified Grain method) Subcooled liquid VP: 7.15E-007 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): 0.0198 log Kow used: 7.01 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.86414 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Silanes (alkoxy) Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.25E-005 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.531E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.01 (KowWin est) Log Kaw used: -3.292 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.302 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7384 Biowin2 (Non-Linear Model) : 0.2930 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5799 (weeks-months) Biowin4 (Primary Survey Model) : 3.4684 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1418 Biowin6 (MITI Non-Linear Model): 0.0019 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3696 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): 9.53E-005 Pa (7.15E-007 mm Hg) Log Koa (Koawin est ): 10.302 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0315 Octanol/air (Koa) model: 0.00492 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.532 Mackay model : 0.716 Octanol/air (Koa) model: 0.282 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 102.8180 E-12 cm3/molecule-sec Half-Life = 0.104 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.248 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 20.000000 E-17 cm3/molecule-sec Half-Life = 0.057 Days (at 7E11 mol/cm3) Half-Life = 1.375 Hrs Fraction sorbed to airborne particulates (phi): 0.624 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.22E+005 Log Koc: 5.086 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 = 4.792 (BCF = 6.187e+004) log Kow used: 7.01 (estimated) Volatilization from Water: Henry LC: 1.25E-005 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 89.87 hours (3.745 days) Half-Life from Model Lake : 1138 hours (47.41 days) Removal In Wastewater Treatment: Total removal: 93.85 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.07 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 0.0137 0.887 1000 Water 2.14 900 1000 Soil 29.2 1.8e+003 1000 Sediment 68.7 8.1e+003 0 Persistence Time: 3.02e+003 hr
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