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- Double-bond stereo
Trimethyl{[(2E,6E)-3,7,11-trimethyl-2,6,10-dodecatrien-1-yl]oxy}silane
CC(=CCC/C(=C/CC/C(=C/CO[Si](C)(C)C)/C)/C)C
InChI=1S/C18H34OSi/c1-16(2)10-8-11-17(3)12-9-13-18(4)14-15-19-20(5,6)7/h10,12,14H,8-9,11,13,15H2,1-7H3/b17-12+,18-14+
WMPDMQCCFFSRIM-NXGXIAAHSA-N
CSID:4517928, http://www.chemspider.com/Chemical-Structure.4517928.html (accessed 08:33, Apr 23, 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) = 8.24 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 322.72 (Adapted Stein & Brown method) Melting Pt (deg C): 6.16 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000579 (Modified Grain method) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 0.001212 log Kow used: 8.24 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.74366 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Silanes (alkoxy) Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.57E-001 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.852E-001 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 8.24 (KowWin est) Log Kaw used: 1.592 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.648 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6073 Biowin2 (Non-Linear Model) : 0.2361 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5482 (weeks-months) Biowin4 (Primary Survey Model) : 3.4228 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1044 Biowin6 (MITI Non-Linear Model): 0.0264 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1885 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): 0.0772 Pa (0.000579 mm Hg) Log Koa (Koawin est ): 6.648 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.89E-005 Octanol/air (Koa) model: 1.09E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0014 Mackay model : 0.0031 Octanol/air (Koa) model: 8.73E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 271.9855 E-12 cm3/molecule-sec Half-Life = 0.039 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 28.314 Min Ozone Reaction: OVERALL Ozone Rate Constant = 129.000000 E-17 cm3/molecule-sec Half-Life = 0.009 Days (at 7E11 mol/cm3) Half-Life = 12.793 Min Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.00225 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.292E+005 Log Koc: 5.517 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 = 3.110 (BCF = 1289) log Kow used: 8.24 (estimated) Volatilization from Water: Henry LC: 0.957 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.752 hours Half-Life from Model Lake : 163 hours (6.793 days) Removal In Wastewater Treatment: Total removal: 94.58 percent Total biodegradation: 0.72 percent Total sludge adsorption: 90.15 percent Total to Air: 3.70 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.00274 0.174 1000 Water 1.92 900 1000 Soil 28 1.8e+003 1000 Sediment 70.1 8.1e+003 0 Persistence Time: 3.08e+003 hr
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