- 2 of 2 defined stereocentres
(2R,3S)-N,N-Dimethyl-3-palmitoyl-2-oxiranecarboxamide
CCCCCCCCCCCCCCCC(=O)[C@@H]1[C@@H](O1)C(=O)N(C)C
InChI=1S/C21H39NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(23)19-20(25-19)21(24)22(2)3/h19-20H,4-17H2,1-3H3/t19-,20-/m1/s1
AFRCKOWQHXPRLS-WOJBJXKFSA-N
CSID:8721414, http://www.chemspider.com/Chemical-Structure.8721414.html (accessed 11:49, Nov 29, 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) = 6.29 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 437.76 (Adapted Stein & Brown method) Melting Pt (deg C): 165.12 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.57E-008 (Modified Grain method) Subcooled liquid VP: 9.88E-007 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): 0.02529 log Kow used: 6.29 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.0488 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Epoxides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.57E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.567E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.29 (KowWin est) Log Kaw used: -8.193 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.483 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5573 Biowin2 (Non-Linear Model) : 0.2044 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6309 (weeks-months) Biowin4 (Primary Survey Model) : 3.7802 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6241 Biowin6 (MITI Non-Linear Model): 0.4362 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4946 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): 0.000132 Pa (9.88E-007 mm Hg) Log Koa (Koawin est ): 14.483 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0228 Octanol/air (Koa) model: 74.6 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.451 Mackay model : 0.646 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 39.7014 E-12 cm3/molecule-sec Half-Life = 0.269 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.233 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.548 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2965 Log Koc: 3.472 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Ka (acid-catalyzed) at 25 deg C : 6.479E-009 L/mol-sec Ka Half-Life at pH 7: 3.390E+007 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.640 (BCF = 436.3) log Kow used: 6.29 (estimated) Volatilization from Water: Henry LC: 1.57E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.012E+006 hours (2.922E+005 days) Half-Life from Model Lake : 7.649E+007 hours (3.187E+006 days) Removal In Wastewater Treatment: Total removal: 93.06 percent Total biodegradation: 0.77 percent Total sludge adsorption: 92.29 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 0.00118 6.47 1000 Water 2.53 900 1000 Soil 44.8 1.8e+003 1000 Sediment 52.7 8.1e+003 0 Persistence Time: 3.65e+003 hr
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