Try beta.chemspider
- Double-bond stereo
- 1 of 1 defined stereocentres
(3E,7S)-7-({[Dimethyl(2-methyl-2-propanyl)silyl]oxy}methyl)-4,8-dimethyl-3-nonen-1-ol
O(C[C@H](C(C)C)CCC(=C/CCO)/C)[Si](C(C)(C)C)(C)C
InChI=1S/C18H38O2Si/c1-15(2)17(12-11-16(3)10-9-13-19)14-20-21(7,8)18(4,5)6/h10,15,17,19H,9,11-14H2,1-8H3/b16-10+/t17-/m1/s1
VQGLSFLAVCRWTM-BRVCPTFNSA-N
CSID:9624715, http://www.chemspider.com/Chemical-Structure.9624715.html (accessed 12:38, May 3, 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) = 6.84 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 341.17 (Adapted Stein & Brown method) Melting Pt (deg C): 74.65 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.16E-006 (Modified Grain method) Subcooled liquid VP: 9.33E-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): 0.04745 log Kow used: 6.84 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 10.091 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Silanes (alkoxy) Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.24E-005 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.757E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.84 (KowWin est) Log Kaw used: -2.878 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.718 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5726 Biowin2 (Non-Linear Model) : 0.1127 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4518 (weeks-months) Biowin4 (Primary Survey Model) : 3.3699 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1602 Biowin6 (MITI Non-Linear Model): 0.0465 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2772 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): 0.00124 Pa (9.33E-006 mm Hg) Log Koa (Koawin est ): 9.718 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00241 Octanol/air (Koa) model: 0.00128 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0801 Mackay model : 0.162 Octanol/air (Koa) model: 0.093 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 115.7098 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 = 43.000000 E-17 cm3/molecule-sec Half-Life = 0.027 Days (at 7E11 mol/cm3) Half-Life = 38.378 Min Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.121 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.446E+004 Log Koc: 4.160 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 = 4.563 (BCF = 3.657e+004) log Kow used: 6.84 (estimated) Volatilization from Water: Henry LC: 3.24E-005 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 33.86 hours (1.411 days) Half-Life from Model Lake : 518.1 hours (21.59 days) Removal In Wastewater Treatment: Total removal: 93.76 percent Total biodegradation: 0.78 percent Total sludge adsorption: 92.98 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 0.00812 0.496 1000 Water 2.26 900 1000 Soil 29.4 1.8e+003 1000 Sediment 68.3 8.1e+003 0 Persistence Time: 2.95e+003 hr
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