- Double-bond stereo
2-({(5E,7E)-8-[6-(Hydroxymethyl)-2,6-dimethyl-3-oxo-1-cyclohexen-1-yl]-2,6-dimethyl-5,7-octadienoyl}amino)ethanesulfonic acid
CC1=C(C(CCC1=O)(C)CO)/C=C/C(=C/CCC(C)C(=O)NCCS(=O)(=O)O)/C
InChI=1S/C21H33NO6S/c1-15(6-5-7-16(2)20(25)22-12-13-29(26,27)28)8-9-18-17(3)19(24)10-11-21(18,4)14-23/h6,8-9,16,23H,5,7,10-14H2,1-4H3,(H,22,25)(H,26,27,28)/b9-8+,15-6+
BOVLETMKONPOKL-PVLPBTDDSA-N
CSID:4944002, http://www.chemspider.com/Chemical-Structure.4944002.html (accessed 03:12, Apr 19, 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) = 0.93 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 648.19 (Adapted Stein & Brown method) Melting Pt (deg C): 281.82 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.33E-018 (Modified Grain method) Subcooled liquid VP: 9.21E-016 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): 331.2 log Kow used: 0.93 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.5648e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ketones-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.68E-021 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.259E-021 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.93 (KowWin est) Log Kaw used: -19.163 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.093 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8441 Biowin2 (Non-Linear Model) : 0.9955 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3181 (weeks-months) Biowin4 (Primary Survey Model) : 3.5672 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1693 Biowin6 (MITI Non-Linear Model): 0.0178 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1399 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): 1.23E-013 Pa (9.21E-016 mm Hg) Log Koa (Koawin est ): 20.093 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.44E+007 Octanol/air (Koa) model: 3.04E+007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 275.0404 E-12 cm3/molecule-sec Half-Life = 0.039 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 28.000 Min Ozone Reaction: OVERALL Ozone Rate Constant = 36.322498 E-17 cm3/molecule-sec Half-Life = 0.032 Days (at 7E11 mol/cm3) Half-Life = 45.433 Min 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 : 54.34 Log Koc: 1.735 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 = 0.500 (BCF = 3.162) log Kow used: 0.93 (estimated) Volatilization from Water: Henry LC: 1.68E-021 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.206E+017 hours (3.003E+016 days) Half-Life from Model Lake : 7.861E+018 hours (3.276E+017 days) Removal In Wastewater Treatment: Total removal: 1.88 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.79 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 4.28e-005 0.418 1000 Water 41.4 900 1000 Soil 58.5 1.8e+003 1000 Sediment 0.0862 8.1e+003 0 Persistence Time: 1.04e+003 hr
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