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- Double-bond stereo
15-[(1-Oxo-1-propoxy-3-sulfo-2-propanyl)amino]retinal
O=S(=O)(O)CC(C(=O)OCCC)NC(=O)\C=C(\C=C\C=C(\C=C\C1=C(\CCCC1(C)C)C)C)C
InChI=1S/C26H39NO6S/c1-7-16-33-25(29)23(18-34(30,31)32)27-24(28)17-20(3)11-8-10-19(2)13-14-22-21(4)12-9-15-26(22,5)6/h8,10-11,13-14,17,23H,7,9,12,15-16,18H2,1-6H3,(H,27,28)(H,30,31,32)/b11-8+,14-13+,19-10+,20-17+
YIJSTIPBKGZLDP-GXAZTYHHSA-N
CSID:8498910, http://www.chemspider.com/Chemical-Structure.8498910.html (accessed 02:08, May 12, 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) = 5.30 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 660.18 (Adapted Stein & Brown method) Melting Pt (deg C): 287.42 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.21E-018 (Modified Grain method) Subcooled liquid VP: 1.8E-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): 0.02359 log Kow used: 5.30 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 950.38 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters-acid Acrylamides-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.10E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.085E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.30 (KowWin est) Log Kaw used: -12.480 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.780 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8213 Biowin2 (Non-Linear Model) : 0.9996 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1747 (months ) Biowin4 (Primary Survey Model) : 3.5936 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0222 Biowin6 (MITI Non-Linear Model): 0.0030 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2607 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): 2.4E-013 Pa (1.8E-015 mm Hg) Log Koa (Koawin est ): 17.780 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.25E+007 Octanol/air (Koa) model: 1.48E+005 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 = 304.9934 E-12 cm3/molecule-sec Half-Life = 0.035 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 25.250 Min Ozone Reaction: OVERALL Ozone Rate Constant = 24.180000 E-17 cm3/molecule-sec Half-Life = 0.047 Days (at 7E11 mol/cm3) Half-Life = 1.137 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 : 2.786E+004 Log Koc: 4.445 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.709E-002 L/mol-sec Kb Half-Life at pH 8: 216.263 days Kb Half-Life at pH 7: 5.921 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.750 (BCF = 5.623) log Kow used: 5.30 (estimated) Volatilization from Water: Henry LC: 8.1E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.606E+011 hours (6.692E+009 days) Half-Life from Model Lake : 1.752E+012 hours (7.3E+010 days) Removal In Wastewater Treatment: Total removal: 85.18 percent Total biodegradation: 0.73 percent Total sludge adsorption: 84.45 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 0.00871 0.484 1000 Water 6.76 1.44e+003 1000 Soil 54.3 2.88e+003 1000 Sediment 39 1.3e+004 0 Persistence Time: 2.6e+003 hr
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