Try beta.chemspider
- 2 of 2 defined stereocentres
N-[(2S,3S)-1,3-Dihydroxy-2-octadecanyl]acetamide
CCCCCCCCCCCCCCC[C@@H]([C@H](CO)NC(=O)C)O
InChI=1S/C20H41NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20(24)19(17-22)21-18(2)23/h19-20,22,24H,3-17H2,1-2H3,(H,21,23)/t19-,20-/m0/s1
CRJGESKKUOMBCT-PMACEKPBSA-N
CSID:8103693, http://www.chemspider.com/Chemical-Structure.8103693.html (accessed 15:03, Apr 26, 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) = 5.69 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 499.82 (Adapted Stein & Brown method) Melting Pt (deg C): 212.02 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.25E-013 (Modified Grain method) Subcooled liquid VP: 6.09E-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): 0.09442 log Kow used: 5.69 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 13.363 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.06E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.992E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.69 (KowWin est) Log Kaw used: -9.780 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.470 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2200 Biowin2 (Non-Linear Model) : 0.9926 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.0040 (weeks ) Biowin4 (Primary Survey Model) : 4.0855 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7797 Biowin6 (MITI Non-Linear Model): 0.8561 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1150 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): 8.12E-009 Pa (6.09E-011 mm Hg) Log Koa (Koawin est ): 15.470 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 369 Octanol/air (Koa) model: 724 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 = 51.8948 E-12 cm3/molecule-sec Half-Life = 0.206 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.473 Hrs Ozone Reaction: No Ozone Reaction Estimation 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 : 666.8 Log Koc: 2.824 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 = 2.678 (BCF = 476.7) log Kow used: 5.69 (estimated) Volatilization from Water: Henry LC: 4.06E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.673E+008 hours (1.114E+007 days) Half-Life from Model Lake : 2.916E+009 hours (1.215E+008 days) Removal In Wastewater Treatment: Total removal: 90.25 percent Total biodegradation: 0.76 percent Total sludge adsorption: 89.50 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 0.175 4.95 1000 Water 9.49 360 1000 Soil 47.8 720 1000 Sediment 42.5 3.24e+003 0 Persistence Time: 909 hr
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