Try beta.chemspider
- Double-bond stereo
(6E)-2-Acetamido-3,4,5,14-tetrahydroxy-6-icosenoic acid
CCCCCCC(CCCCCC/C=C/C(C(C(C(C(=O)O)NC(=O)C)O)O)O)O
InChI=1S/C22H41NO7/c1-3-4-5-10-13-17(25)14-11-8-6-7-9-12-15-18(26)20(27)21(28)19(22(29)30)23-16(2)24/h12,15,17-21,25-28H,3-11,13-14H2,1-2H3,(H,23,24)(H,29,30)/b15-12+
VKFZVQCKAPPEFZ-NTCAYCPXSA-N
CSID:4943514, http://www.chemspider.com/Chemical-Structure.4943514.html (accessed 22:18, Jun 15, 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) = 2.38 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 652.11 (Adapted Stein & Brown method) Melting Pt (deg C): 283.65 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.96E-019 (Modified Grain method) Subcooled liquid VP: 1.43E-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): 18.19 log Kow used: 2.38 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.764e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Surfactants-anionic-acid Vinyl/Allyl Alcohols-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.40E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.119E-021 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.38 (KowWin est) Log Kaw used: -16.415 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.795 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.5683 Biowin2 (Non-Linear Model) : 0.9985 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.4941 (days-weeks ) Biowin4 (Primary Survey Model) : 4.6030 (hours-days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6840 Biowin6 (MITI Non-Linear Model): 0.6047 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1812 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): 1.91E-014 Pa (1.43E-016 mm Hg) Log Koa (Koawin est ): 18.795 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.57E+008 Octanol/air (Koa) model: 1.53E+006 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 = 124.7714 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 132.3714 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 1.029 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 0.970 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 13.000000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 20.000000 E-17 cm3/molecule-sec [Trans-] Half-Life = 2.116 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 1.375 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 : 281.1 Log Koc: 2.449 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: 2.38 (estimated) Volatilization from Water: Henry LC: 9.4E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.294E+015 hours (5.391E+013 days) Half-Life from Model Lake : 1.412E+016 hours (5.882E+014 days) Removal In Wastewater Treatment: Total removal: 2.80 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.70 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 0.115 1.04 1000 Water 26.4 208 1000 Soil 73.4 416 1000 Sediment 0.132 1.87e+003 0 Persistence Time: 318 hr
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