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N-(3-Hydroxypropyl)-N'-{[3-(phenylsulfonyl)-1,3-oxazinan-2-yl]methyl}ethanediamide
c1ccc(cc1)S(=O)(=O)N2CCCOC2CNC(=O)C(=O)NCCCO
InChI=1S/C16H23N3O6S/c20-10-4-8-17-15(21)16(22)18-12-14-19(9-5-11-25-14)26(23,24)13-6-2-1-3-7-13/h1-3,6-7,14,20H,4-5,8-12H2,(H,17,21)(H,18,22)
YROBDMWGCGYBLZ-UHFFFAOYSA-N
CSID:3458459, http://www.chemspider.com/Chemical-Structure.3458459.html (accessed 20:32, May 17, 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) = -1.20 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 654.13 (Adapted Stein & Brown method) Melting Pt (deg C): 284.60 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.74E-018 (Modified Grain method) Subcooled liquid VP: 2.81E-015 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): 1967 log Kow used: -1.20 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1e+006 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.48E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.643E-022 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -1.20 (KowWin est) Log Kaw used: -17.994 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.794 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9238 Biowin2 (Non-Linear Model) : 0.9173 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4123 (weeks-months) Biowin4 (Primary Survey Model) : 3.8271 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2917 Biowin6 (MITI Non-Linear Model): 0.0459 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8998 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): 3.75E-013 Pa (2.81E-015 mm Hg) Log Koa (Koawin est ): 16.794 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 8.01E+006 Octanol/air (Koa) model: 1.53E+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 = 183.4929 E-12 cm3/molecule-sec Half-Life = 0.058 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.699 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 : 10 Log Koc: 1.000 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 = 0.500 (BCF = 3.162) log Kow used: -1.20 (estimated) Volatilization from Water: Henry LC: 2.48E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.635E+016 hours (1.931E+015 days) Half-Life from Model Lake : 5.056E+017 hours (2.107E+016 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.75 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 0.000226 1.4 1000 Water 46.4 900 1000 Soil 53.5 1.8e+003 1000 Sediment 0.0892 8.1e+003 0 Persistence Time: 972 hr
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