- 4 of 4 defined stereocentres
2-[(6-Hydroxy-3,4-dioxo-5-{[(1R,2R,4aS,8aS)-1,2,4a,5-tetramethyl-1,2,3,4,4a,7,8,8a-octahydro-2-naphthalenyl]methyl}-1,5-cyclohexadien-1-yl)amino]ethanesulfonic acid
O=S(=O)(O)CCNC=1\C(\O)=C(/C(=O)C(=O)C=1)C[C@@]3([C@@H]([C@H]2[C@@](/C(=C\CC2)C)(CC3)C)C)C
InChI=1S/C23H33NO6S/c1-14-6-5-7-17-15(2)22(3,8-9-23(14,17)4)13-16-20(26)18(12-19(25)21(16)27)24-10-11-31(28,29)30/h6,12,15,17,24,26H,5,7-11,13H2,1-4H3,(H,28,29,30)/t15-,17+,22-,23-/m1/s1
JUZCKAMLAZUOHD-CIVZFWGOSA-N
CSID:8497047, http://www.chemspider.com/Chemical-Structure.8497047.html (accessed 15:16, Apr 20, 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) = 2.09 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 640.91 (Adapted Stein & Brown method) Melting Pt (deg C): 278.42 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.56E-018 (Modified Grain method) Subcooled liquid VP: 1.61E-015 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): 23.82 log Kow used: 2.09 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1863.4 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines-acid Vinyl/Allyl Alcohols-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.43E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.386E-020 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.09 (KowWin est) Log Kaw used: -18.233 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.323 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5856 Biowin2 (Non-Linear Model) : 0.9012 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1540 (months ) Biowin4 (Primary Survey Model) : 3.2392 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0356 Biowin6 (MITI Non-Linear Model): 0.0010 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3108 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): 2.15E-013 Pa (1.61E-015 mm Hg) Log Koa (Koawin est ): 20.323 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.4E+007 Octanol/air (Koa) model: 5.16E+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 = 196.6801 E-12 cm3/molecule-sec Half-Life = 0.054 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.653 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 12.658750 E-17 cm3/molecule-sec Half-Life = 0.091 Days (at 7E11 mol/cm3) Half-Life = 2.173 Hrs 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 : 112.3 Log Koc: 2.050 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: 2.09 (estimated) Volatilization from Water: Henry LC: 1.43E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.701E+016 hours (3.625E+015 days) Half-Life from Model Lake : 9.491E+017 hours (3.955E+016 days) Removal In Wastewater Treatment: Total removal: 2.34 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.24 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 0.000107 0.815 1000 Water 21.3 1.44e+003 1000 Soil 78.6 2.88e+003 1000 Sediment 0.0942 1.3e+004 0 Persistence Time: 1.98e+003 hr
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