Try beta.chemspider
- Double-bond stereo
- 3 of 3 defined stereocentres
(1R,4R)-4-[(1E,3S)-3-{[Dimethyl(2-methyl-2-propanyl)silyl]oxy}-1-octen-1-yl]-2-cyclopenten-1-ol
O[C@H]1\C=C/[C@H](/C=C/[C@@H](O[Si](C(C)(C)C)(C)C)CCCCC)C1
InChI=1S/C19H36O2Si/c1-7-8-9-10-18(21-22(5,6)19(2,3)4)14-12-16-11-13-17(20)15-16/h11-14,16-18,20H,7-10,15H2,1-6H3/b14-12+/t16-,17+,18+/m1/s1
ZGXVDEPFNHLRGU-QULXOEOESA-N
CSID:9430832, http://www.chemspider.com/Chemical-Structure.9430832.html (accessed 06:33, Jun 6, 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) = 6.87 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 361.55 (Adapted Stein & Brown method) Melting Pt (deg C): 104.43 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.07E-007 (Modified Grain method) Subcooled liquid VP: 2.43E-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): 0.03872 log Kow used: 6.87 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4.0599 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Silanes (alkoxy) Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.42E-005 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.489E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.87 (KowWin est) Log Kaw used: -3.236 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.106 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6763 Biowin2 (Non-Linear Model) : 0.4105 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7281 (weeks-months) Biowin4 (Primary Survey Model) : 3.6245 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1941 Biowin6 (MITI Non-Linear Model): 0.0262 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5576 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): 0.000324 Pa (2.43E-006 mm Hg) Log Koa (Koawin est ): 10.106 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00926 Octanol/air (Koa) model: 0.00313 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.251 Mackay model : 0.426 Octanol/air (Koa) model: 0.2 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 141.6287 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 149.2287 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 0.906 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 0.860 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 33.000000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 40.000000 E-17 cm3/molecule-sec [Trans-] Half-Life = 0.833 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 0.688 Hrs (at 7E11 mol/cm3) [Trans-isomer] Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.338 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.186E+004 Log Koc: 4.503 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 = 4.589 (BCF = 3.885e+004) log Kow used: 6.87 (estimated) Volatilization from Water: Henry LC: 1.42E-005 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 76.12 hours (3.172 days) Half-Life from Model Lake : 981.5 hours (40.89 days) Removal In Wastewater Treatment: Total removal: 93.78 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.00 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 0.00915 0.571 1000 Water 2.24 900 1000 Soil 29.3 1.8e+003 1000 Sediment 68.4 8.1e+003 0 Persistence Time: 2.97e+003 hr
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