Try beta.chemspider
- Double-bond stereo
- 3 of 3 defined stereocentres
(2S,3S,4R,8Z)-2-Amino-8-octadecene-1,3,4-triol
O[C@H](CCC\C=C/CCCCCCCCC)[C@@H](O)[C@@H](N)CO
InChI=1S/C18H37NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17(21)18(22)16(19)15-20/h10-11,16-18,20-22H,2-9,12-15,19H2,1H3/b11-10-/t16-,17+,18-/m0/s1
CQKNELOTFUSOTP-OGAXSGQXSA-N
CSID:9349603, http://www.chemspider.com/Chemical-Structure.9349603.html (accessed 07:33, Apr 23, 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) = 3.99 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 447.43 (Adapted Stein & Brown method) Melting Pt (deg C): 169.47 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.22E-011 (Modified Grain method) Subcooled liquid VP: 1E-009 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): 39.66 log Kow used: 3.99 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2737 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.03E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.370E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.99 (KowWin est) Log Kaw used: -8.783 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.773 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.3358 Biowin2 (Non-Linear Model) : 0.9921 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.3046 (days-weeks ) Biowin4 (Primary Survey Model) : 4.0932 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7440 Biowin6 (MITI Non-Linear Model): 0.7458 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.6816 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): 1.33E-007 Pa (1E-009 mm Hg) Log Koa (Koawin est ): 12.773 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 22.5 Octanol/air (Koa) model: 1.46 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 0.999 Octanol/air (Koa) model: 0.991 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 144.5999 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 152.1999 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 0.888 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 0.843 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): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1296 Log Koc: 3.112 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 = 2.373 (BCF = 235.8) log Kow used: 3.99 (estimated) Volatilization from Water: Henry LC: 4.03E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.581E+007 hours (1.075E+006 days) Half-Life from Model Lake : 2.815E+008 hours (1.173E+007 days) Removal In Wastewater Treatment: Total removal: 29.61 percent Total biodegradation: 0.32 percent Total sludge adsorption: 29.29 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 0.135 0.965 1000 Water 25.5 208 1000 Soil 72.3 416 1000 Sediment 2.04 1.87e+003 0 Persistence Time: 303 hr
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