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- Double-bond stereo
- 2 of 3 defined stereocentres
(3E)-4-[(4-Methylphenyl)sulfonyl]-1-{(1R,2S)-2-[(2Z)-2,4-pentadien-2-yl]cyclohexyl}-3-buten-2-ol
O=S(=O)(c1ccc(cc1)C)/C=C/C(O)C[C@@H]2[C@@H](/C(=C\C=C)C)CCCC2
InChI=1S/C22H30O3S/c1-4-7-18(3)22-9-6-5-8-19(22)16-20(23)14-15-26(24,25)21-12-10-17(2)11-13-21/h4,7,10-15,19-20,22-23H,1,5-6,8-9,16H2,2-3H3/b15-14+,18-7-/t19-,20?,22-/m1/s1
HQGGCVWYKDJKNM-PORPWFHUSA-N
CSID:8842505, http://www.chemspider.com/Chemical-Structure.8842505.html (accessed 14:36, Jun 16, 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) = 5.68 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 491.98 (Adapted Stein & Brown method) Melting Pt (deg C): 194.20 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.47E-012 (Modified Grain method) Subcooled liquid VP: 3.28E-010 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): 0.06225 log Kow used: 5.68 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.6433 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Sulfones Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.84E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.330E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.68 (KowWin est) Log Kaw used: -7.124 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.804 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7826 Biowin2 (Non-Linear Model) : 0.3509 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4566 (weeks-months) Biowin4 (Primary Survey Model) : 3.3683 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0266 Biowin6 (MITI Non-Linear Model): 0.0050 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8464 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): 4.37E-008 Pa (3.28E-010 mm Hg) Log Koa (Koawin est ): 12.804 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 68.6 Octanol/air (Koa) model: 1.56 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.992 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 221.8623 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 229.4623 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 0.579 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 0.559 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 32.568748 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 33.137501 E-17 cm3/molecule-sec [Trans-] Half-Life = 0.844 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 0.830 Hrs (at 7E11 mol/cm3) [Trans-isomer] Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.634E+004 Log Koc: 4.666 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 = 3.022 (BCF = 1051) log Kow used: 5.68 (estimated) Volatilization from Water: Henry LC: 1.84E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.158E+005 hours (2.566E+004 days) Half-Life from Model Lake : 6.718E+006 hours (2.799E+005 days) Removal In Wastewater Treatment: Total removal: 90.17 percent Total biodegradation: 0.76 percent Total sludge adsorption: 89.41 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 0.0109 0.488 1000 Water 5.87 900 1000 Soil 41.9 1.8e+003 1000 Sediment 52.2 8.1e+003 0 Persistence Time: 2.1e+003 hr
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