Try beta.chemspider
- Double-bond stereo
2,2-Dimethyl-3-[(2E)-6-methyl-2,5-heptadien-2-yl]-4-(trimethylsilyl)cyclopentanol
CC(=CC/C=C(\C)/C1C(CC(C1(C)C)O)[Si](C)(C)C)C
InChI=1S/C18H34OSi/c1-13(2)10-9-11-14(3)17-15(20(6,7)8)12-16(19)18(17,4)5/h10-11,15-17,19H,9,12H2,1-8H3/b14-11+
BBNCJVOUFYLILM-SDNWHVSQSA-N
CSID:4518335, http://www.chemspider.com/Chemical-Structure.4518335.html (accessed 15:05, 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) = 7.37 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 339.18 (Adapted Stein & Brown method) Melting Pt (deg C): 78.27 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.31E-006 (Modified Grain method) Subcooled liquid VP: 1.06E-005 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): 0.02182 log Kow used: 7.37 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0075038 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.03E-004 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.879E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.37 (KowWin est) Log Kaw used: -2.081 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.451 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5821 Biowin2 (Non-Linear Model) : 0.1444 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4961 (weeks-months) Biowin4 (Primary Survey Model) : 3.3988 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1867 Biowin6 (MITI Non-Linear Model): 0.0166 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1247 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): 0.00141 Pa (1.06E-005 mm Hg) Log Koa (Koawin est ): 9.451 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00212 Octanol/air (Koa) model: 0.000693 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0712 Mackay model : 0.145 Octanol/air (Koa) model: 0.0526 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 187.4888 E-12 cm3/molecule-sec Half-Life = 0.057 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.685 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 86.000000 E-17 cm3/molecule-sec Half-Life = 0.013 Days (at 7E11 mol/cm3) Half-Life = 19.189 Min Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.108 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 7522 Log Koc: 3.876 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 = 4.306 (BCF = 2.025e+004) log Kow used: 7.37 (estimated) Volatilization from Water: Henry LC: 0.000203 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.701 hours Half-Life from Model Lake : 217 hours (9.042 days) Removal In Wastewater Treatment: Total removal: 93.96 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.17 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 0.00415 0.259 1000 Water 2.01 900 1000 Soil 28.6 1.8e+003 1000 Sediment 69.4 8.1e+003 0 Persistence Time: 3.03e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight