Try beta.chemspider
- 3 of 3 defined stereocentres
N-[(2S,3R,4S)-1,3,4-Trihydroxy-2-octadecanyl]heptanamide
O=C(N[C@H]([C@@H](O)[C@@H](O)CCCCCCCCCCCCCC)CO)CCCCCC
InChI=1S/C25H51NO4/c1-3-5-7-9-10-11-12-13-14-15-16-17-19-23(28)25(30)22(21-27)26-24(29)20-18-8-6-4-2/h22-23,25,27-28,30H,3-21H2,1-2H3,(H,26,29)/t22-,23-,25+/m0/s1
RBNITRONRFPZCK-SONWIMMPSA-N
CSID:9918098, http://www.chemspider.com/Chemical-Structure.9918098.html (accessed 02:16, Jul 5, 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) = 6.60 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 590.55 (Adapted Stein & Brown method) Melting Pt (deg C): 254.90 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.67E-017 (Modified Grain method) Subcooled liquid VP: 1.82E-014 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): 0.004591 log Kow used: 6.60 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.4051 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.12E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.983E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.60 (KowWin est) Log Kaw used: -10.602 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.202 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.4462 Biowin2 (Non-Linear Model) : 0.9987 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.2720 (days-weeks ) Biowin4 (Primary Survey Model) : 4.3597 (hours-days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.8316 Biowin6 (MITI Non-Linear Model): 0.8721 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1318 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): 2.43E-012 Pa (1.82E-014 mm Hg) Log Koa (Koawin est ): 17.202 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.24E+006 Octanol/air (Koa) model: 3.91E+004 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 = 70.2765 E-12 cm3/molecule-sec Half-Life = 0.152 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.826 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 : 2.465E+004 Log Koc: 4.392 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 = 2.884 (BCF = 766.4) log Kow used: 6.60 (estimated) Volatilization from Water: Henry LC: 6.12E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.983E+009 hours (8.263E+007 days) Half-Life from Model Lake : 2.163E+010 hours (9.014E+008 days) Removal In Wastewater Treatment: Total removal: 93.56 percent Total biodegradation: 0.78 percent Total sludge adsorption: 92.78 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 0.228 3.65 1000 Water 7.04 208 1000 Soil 35.1 416 1000 Sediment 57.6 1.87e+003 0 Persistence Time: 638 hr
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