Try beta.chemspider
- 9 of 9 defined stereocentres
Trimethyl{[(4R,4aS,6aS,6bR,8aR,12aR,12bS,14aS,14bS)-4,4a,6b,8a,11,11,12b,14a-octamethyl-1,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14,14a,14b-icosahydro-3-picenyl]oxy}silane
O(\C1=C\C[C@@H]2[C@@](C)([C@H]1C)CC[C@H]3[C@@]2(C)CC[C@@]4([C@]3(C)CC[C@@]5([C@H]4CC(C)(C)CC5)C)C)[Si](C)(C)C
InChI=1S/C33H58OSi/c1-23-24(34-35(9,10)11)12-13-25-30(23,5)15-14-26-31(25,6)19-21-33(8)27-22-28(2,3)16-17-29(27,4)18-20-32(26,33)7/h12,23,25-27H,13-22H2,1-11H3/t23-,25+,26-,27+,29+,30+,31-,32+,33-/m0/s1
VVWWGEUJBVMGHU-GEYAYTKPSA-N
CSID:9905503, http://www.chemspider.com/Chemical-Structure.9905503.html (accessed 08:33, May 21, 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) = 11.67 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 461.34 (Adapted Stein & Brown method) Melting Pt (deg C): 194.54 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.24E-009 (Modified Grain method) Subcooled liquid VP: 2.57E-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): 7.939e-008 log Kow used: 11.67 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.00014504 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.97E+000 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.506E-002 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 11.67 (KowWin est) Log Kaw used: 2.455 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.215 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.5936 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 0.8239 (recalcitrant) Biowin4 (Primary Survey Model) : 2.2073 (months ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1087 Biowin6 (MITI Non-Linear Model): 0.0006 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.1604 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): 3.43E-005 Pa (2.57E-007 mm Hg) Log Koa (Koawin est ): 9.215 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0875 Octanol/air (Koa) model: 0.000403 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.76 Mackay model : 0.875 Octanol/air (Koa) model: 0.0312 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 115.7697 E-12 cm3/molecule-sec Half-Life = 0.092 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.109 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): 0.817 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.203E+009 Log Koc: 9.080 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 = 0.500 (BCF = 3.162) log Kow used: 11.67 (estimated) Volatilization from Water: Henry LC: 6.97 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.279 hours Half-Life from Model Lake : 212.2 hours (8.84 days) Removal In Wastewater Treatment: Total removal: 94.04 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.25 percent Total to Air: 0.01 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.00578 1.39 1000 Water 0.741 4.32e+003 1000 Soil 40 8.64e+003 1000 Sediment 59.3 3.89e+004 0 Persistence Time: 1.08e+004 hr
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