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- Double-bond stereo
2,3-Dihydroxypropyl 2-[(9Z)-9-octadecenoylamino]ethyl hydrogen phosphate
CCCCCCCC/C=C\CCCCCCCC(=O)NCCOP(=O)(O)OCC(CO)O
InChI=1S/C23H46NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(27)24-18-19-30-32(28,29)31-21-22(26)20-25/h9-10,22,25-26H,2-8,11-21H2,1H3,(H,24,27)(H,28,29)/b10-9-
VBNXVCGZJCGEKO-KTKRTIGZSA-N
CSID:17280371, http://www.chemspider.com/Chemical-Structure.17280371.html (accessed 01:58, May 22, 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) = 4.73 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 480.00 (Adapted Stein & Brown method) Melting Pt (deg C): 90.27 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.06E-011 (Modified Grain method) Subcooled liquid VP: 8.76E-011 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): 0.08782 log Kow used: 4.73 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 45.323 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Surfactants-anionic Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.65E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.480E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.73 (KowWin est) Log Kaw used: -17.566 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 22.296 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1553 Biowin2 (Non-Linear Model) : 0.9512 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7034 (weeks-months) Biowin4 (Primary Survey Model) : 3.8892 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5858 Biowin6 (MITI Non-Linear Model): 0.3278 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2914 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): 1.17E-008 Pa (8.76E-011 mm Hg) Log Koa (Koawin est ): 22.296 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 257 Octanol/air (Koa) model: 4.85E+009 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 = 150.0984 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 157.6984 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 0.855 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 0.814 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 : 1.314E+007 Log Koc: 7.119 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 = 1.164 (BCF = 14.6) log Kow used: 4.73 (estimated) Volatilization from Water: Henry LC: 6.65E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.928E+016 hours (8.034E+014 days) Half-Life from Model Lake : 2.103E+017 hours (8.764E+015 days) Removal In Wastewater Treatment: Total removal: 67.35 percent Total biodegradation: 0.61 percent Total sludge adsorption: 66.74 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 4.31e-009 0.946 1000 Water 9.29 900 1000 Soil 79 1.8e+003 1000 Sediment 11.7 8.1e+003 0 Persistence Time: 2.08e+003 hr
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