N-(1,3-Dihydroxy-1-phenyl-2-propanyl)-2-hydroxydodecanamide
CCCCCCCCCCC(C(=O)NC(CO)C(c1ccccc1)O)O
InChI=1S/C21H35NO4/c1-2-3-4-5-6-7-8-12-15-19(24)21(26)22-18(16-23)20(25)17-13-10-9-11-14-17/h9-11,13-14,18-20,23-25H,2-8,12,15-16H2,1H3,(H,22,26)
NGKOCWRESNGJAX-UHFFFAOYSA-N
CSID:168199, http://www.chemspider.com/Chemical-Structure.168199.html (accessed 02:29, Oct 3, 2023)
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) = 3.40 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 558.67 (Adapted Stein & Brown method) Melting Pt (deg C): 240.00 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.03E-015 (Modified Grain method) Subcooled liquid VP: 2.17E-013 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): 6.228 log Kow used: 3.40 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1029.5 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Benzyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.24E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.954E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.40 (KowWin est) Log Kaw used: -9.295 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.695 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.4964 Biowin2 (Non-Linear Model) : 0.9995 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.1375 (weeks ) Biowin4 (Primary Survey Model) : 4.1881 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6593 Biowin6 (MITI Non-Linear Model): 0.7005 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0285 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): 2.89E-011 Pa (2.17E-013 mm Hg) Log Koa (Koawin est ): 12.695 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.04E+005 Octanol/air (Koa) model: 1.22 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.99 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 56.9037 E-12 cm3/molecule-sec Half-Life = 0.188 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.256 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 : 2222 Log Koc: 3.347 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 = 1.268 (BCF = 18.54) log Kow used: 3.40 (estimated) Volatilization from Water: Henry LC: 1.24E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.027E+007 hours (3.761E+006 days) Half-Life from Model Lake : 9.848E+008 hours (4.103E+007 days) Removal In Wastewater Treatment: Total removal: 10.95 percent Total biodegradation: 0.17 percent Total sludge adsorption: 10.78 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 0.335 4.51 1000 Water 22.7 360 1000 Soil 76.1 720 1000 Sediment 0.825 3.24e+003 0 Persistence Time: 513 hr
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