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- Double-bond stereo
1-{(2E)-4-[(8-Amino-8-oxooctyl)oxy]-1-hydroxy-2-methyl-4-oxo-2-buten-1-yl}-1,5-anhydro-4-deoxy-4-[(2E)-5-hydroxy-4-methyl-2-hexen-1-yl]pentitol
CC(/C=C/CC1COC(C(C1O)O)C(/C(=C/C(=O)OCCCCCCCC(=O)N)/C)O)C(C)O
InChI=1S/C25H43NO8/c1-16(18(3)27)10-9-11-19-15-34-25(24(32)23(19)31)22(30)17(2)14-21(29)33-13-8-6-4-5-7-12-20(26)28/h9-10,14,16,18-19,22-25,27,30-32H,4-8,11-13,15H2,1-3H3,(H2,26,28)/b10-9+,17-14+
QLVQYWPQINREAW-XYJQQDCNSA-N
CSID:4879375, http://www.chemspider.com/Chemical-Structure.4879375.html (accessed 14:05, Jun 30, 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) = 2.05 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 670.08 (Adapted Stein & Brown method) Melting Pt (deg C): 292.05 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.68E-020 (Modified Grain method) Subcooled liquid VP: 3.43E-017 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): 15.82 log Kow used: 2.05 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.462e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Surfactants-anionic Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.35E-021 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.486E-021 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.05 (KowWin est) Log Kaw used: -18.750 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.800 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1882 Biowin2 (Non-Linear Model) : 0.9806 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8432 (weeks ) Biowin4 (Primary Survey Model) : 4.0896 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7164 Biowin6 (MITI Non-Linear Model): 0.2222 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0027 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 4.57E-015 Pa (3.43E-017 mm Hg) Log Koa (Koawin est ): 20.800 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.56E+008 Octanol/air (Koa) model: 1.55E+008 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 = 178.6455 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 186.2455 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 0.718 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 0.689 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 20.393749 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 27.393749 E-17 cm3/molecule-sec [Trans-] Half-Life = 1.349 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 1.004 Hrs (at 7E11 mol/cm3) [Trans-isomer] Reaction With Nitrate Radicals May Be Important! 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 : 535.5 Log Koc: 2.729 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 5.293E-003 L/mol-sec Kb Half-Life at pH 8: 4.149 years Kb Half-Life at pH 7: 41.495 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.876 (BCF = 7.512) log Kow used: 2.05 (estimated) Volatilization from Water: Henry LC: 4.35E-021 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.966E+017 hours (1.236E+016 days) Half-Life from Model Lake : 3.236E+018 hours (1.348E+017 days) Removal In Wastewater Treatment: Total removal: 2.29 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.20 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 0.00437 0.696 1000 Water 22.7 360 1000 Soil 77.2 720 1000 Sediment 0.0849 3.24e+003 0 Persistence Time: 689 hr
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