Try beta.chemspider
- Double-bond stereo
- 2 of 2 defined stereocentres
(1R,2S,5E)-2,4,4-Trimethyl-5-{[(2-methyl-2-propanyl)(diphenyl)silyl]methylene}cyclohexanol
O[C@@H]3C/C(=C\[Si](c1ccccc1)(c2ccccc2)C(C)(C)C)C(C)(C[C@@H]3C)C
InChI=1S/C26H36OSi/c1-20-18-26(5,6)21(17-24(20)27)19-28(25(2,3)4,22-13-9-7-10-14-22)23-15-11-8-12-16-23/h7-16,19-20,24,27H,17-18H2,1-6H3/b21-19+/t20-,24+/m0/s1
UIMRVFHZACNBNU-NNUNSWQUSA-N
CSID:9892850, http://www.chemspider.com/Chemical-Structure.9892850.html (accessed 21:36, Apr 24, 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) = 9.32 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 454.81 (Adapted Stein & Brown method) Melting Pt (deg C): 174.87 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.22E-010 (Modified Grain method) Subcooled liquid VP: 4.36E-009 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): 0.0001209 log Kow used: 9.32 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0071949 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.28E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.214E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 9.32 (KowWin est) Log Kaw used: -4.757 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.077 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6077 Biowin2 (Non-Linear Model) : 0.2146 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1112 (months ) Biowin4 (Primary Survey Model) : 3.1136 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0045 Biowin6 (MITI Non-Linear Model): 0.0043 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9296 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): 5.81E-007 Pa (4.36E-009 mm Hg) Log Koa (Koawin est ): 14.077 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.16 Octanol/air (Koa) model: 29.3 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.995 Mackay model : 0.998 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 107.7129 E-12 cm3/molecule-sec Half-Life = 0.099 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.192 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec Half-Life = 1.007 Days (at 7E11 mol/cm3) Half-Life = 24.179 Hrs Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.141E+006 Log Koc: 6.057 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 = 1.632 (BCF = 42.87) log Kow used: 9.32 (estimated) Volatilization from Water: Henry LC: 4.28E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2713 hours (113 days) Half-Life from Model Lake : 2.976E+004 hours (1240 days) Removal In Wastewater Treatment: Total removal: 94.03 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.26 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 0.0193 2.17 1000 Water 1.37 1.44e+003 1000 Soil 31 2.88e+003 1000 Sediment 67.6 1.3e+004 0 Persistence Time: 4.81e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight