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N-[2-(2-Methoxyphenyl)ethyl]-N'-({3-[(4-methoxyphenyl)sulfonyl]-1,3-oxazolidin-2-yl}methyl)ethanediamide
COc1ccc(cc1)S(=O)(=O)N2CCOC2CNC(=O)C(=O)NCCc3ccccc3OC
InChI=1S/C22H27N3O7S/c1-30-17-7-9-18(10-8-17)33(28,29)25-13-14-32-20(25)15-24-22(27)21(26)23-12-11-16-5-3-4-6-19(16)31-2/h3-10,20H,11-15H2,1-2H3,(H,23,26)(H,24,27)
VQCLLSYWCJVKIQ-UHFFFAOYSA-N
CSID:18403027, http://www.chemspider.com/Chemical-Structure.18403027.html (accessed 22:44, Jun 15, 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) = 1.15 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 717.87 (Adapted Stein & Brown method) Melting Pt (deg C): 314.37 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.1E-017 (Modified Grain method) Subcooled liquid VP: 5.53E-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): 104.1 log Kow used: 1.15 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 7217.6 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.09E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.871E-019 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.15 (KowWin est) Log Kaw used: -17.351 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.501 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9116 Biowin2 (Non-Linear Model) : 0.9628 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8357 (months ) Biowin4 (Primary Survey Model) : 3.6456 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0983 Biowin6 (MITI Non-Linear Model): 0.0076 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3939 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): 7.37E-012 Pa (5.53E-014 mm Hg) Log Koa (Koawin est ): 18.501 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.07E+005 Octanol/air (Koa) model: 7.78E+005 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 = 164.6028 E-12 cm3/molecule-sec Half-Life = 0.065 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.780 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 : 512.8 Log Koc: 2.710 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 = 0.184 (BCF = 1.529) log Kow used: 1.15 (estimated) Volatilization from Water: Henry LC: 1.09E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.174E+016 hours (4.891E+014 days) Half-Life from Model Lake : 1.281E+017 hours (5.335E+015 days) Removal In Wastewater Treatment: Total removal: 1.90 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.81 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 4.46e-005 1.56 1000 Water 41.2 1.44e+003 1000 Soil 58.7 2.88e+003 1000 Sediment 0.0915 1.3e+004 0 Persistence Time: 1.33e+003 hr
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