Try beta.chemspider
- Double-bond stereo
- 3 of 3 defined stereocentres
(4S,5Z,7S)-5-Methyl-7-(methylsulfonyl)-4-[(1S)-1-(2,4,6-triisopropylphenyl)ethoxy]-5-octen-2-one
O=S(=O)(C)[C@H](/C=C(\[C@@H](O[C@H](c1c(cc(cc1C(C)C)C(C)C)C(C)C)C)CC(=O)C)C)C
InChI=1S/C27H44O4S/c1-16(2)23-14-24(17(3)4)27(25(15-23)18(5)6)22(10)31-26(13-20(8)28)19(7)12-21(9)32(11,29)30/h12,14-18,21-22,26H,13H2,1-11H3/b19-12-/t21-,22-,26-/m0/s1
VWZZEYDMUXKLMP-YNOIEMDGSA-N
CSID:9049546, http://www.chemspider.com/Chemical-Structure.9049546.html (accessed 11:45, 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) = 6.20 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 505.52 (Adapted Stein & Brown method) Melting Pt (deg C): 204.81 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.49E-010 (Modified Grain method) Subcooled liquid VP: 1.99E-008 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): 0.006153 log Kow used: 6.20 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.080498 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Sulfones Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.20E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.474E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.20 (KowWin est) Log Kaw used: -8.046 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.246 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3498 Biowin2 (Non-Linear Model) : 0.0032 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9165 (months ) Biowin4 (Primary Survey Model) : 2.9397 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.6150 Biowin6 (MITI Non-Linear Model): 0.0002 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.4695 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): 2.65E-006 Pa (1.99E-008 mm Hg) Log Koa (Koawin est ): 14.246 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.13 Octanol/air (Koa) model: 43.3 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.976 Mackay model : 0.989 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 200.6701 E-12 cm3/molecule-sec Half-Life = 0.053 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.640 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): 0.983 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 7.181E+004 Log Koc: 4.856 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 = 4.071 (BCF = 1.177e+004) log Kow used: 6.20 (estimated) Volatilization from Water: Henry LC: 2.2E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.737E+006 hours (2.39E+005 days) Half-Life from Model Lake : 6.259E+007 hours (2.608E+006 days) Removal In Wastewater Treatment: Total removal: 92.84 percent Total biodegradation: 0.77 percent Total sludge adsorption: 92.07 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 0.00431 0.426 1000 Water 2.41 1.44e+003 1000 Soil 36.5 2.88e+003 1000 Sediment 61.1 1.3e+004 0 Persistence Time: 4.19e+003 hr
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