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N-(3-Methoxypropyl)-2-({(3-methoxypropyl)[(4-nitrophenyl)carbamoyl]amino}methyl)-1,3-oxazole-4-carboxamide
COCCCNC(=O)c1coc(n1)CN(CCCOC)C(=O)Nc2ccc(cc2)[N+](=O)[O-]
InChI=1S/C20H27N5O7/c1-30-11-3-9-21-19(26)17-14-32-18(23-17)13-24(10-4-12-31-2)20(27)22-15-5-7-16(8-6-15)25(28)29/h5-8,14H,3-4,9-13H2,1-2H3,(H,21,26)(H,22,27)
PZAAKIQEDDYUIF-UHFFFAOYSA-N
CSID:4343406, http://www.chemspider.com/Chemical-Structure.4343406.html (accessed 09:16, Jun 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) = 2.00 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 654.76 (Adapted Stein & Brown method) Melting Pt (deg C): 284.89 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.54E-015 (Modified Grain method) Subcooled liquid VP: 2.68E-012 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): 29.68 log Kow used: 2.00 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 129.32 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Ureas(substituted) Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.55E-025 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.054E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.00 (KowWin est) Log Kaw used: -23.198 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 25.198 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.2560 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9648 (months ) Biowin4 (Primary Survey Model) : 3.2768 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4003 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9481 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): 3.57E-010 Pa (2.68E-012 mm Hg) Log Koa (Koawin est ): 25.198 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 8.4E+003 Octanol/air (Koa) model: 3.87E+012 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 = 53.4707 E-12 cm3/molecule-sec Half-Life = 0.200 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.400 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 : 251.5 Log Koc: 2.400 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 = 0.837 (BCF = 6.863) log Kow used: 2.00 (estimated) Volatilization from Water: Henry LC: 1.55E-025 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.008E+021 hours (3.337E+020 days) Half-Life from Model Lake : 8.736E+022 hours (3.64E+021 days) Removal In Wastewater Treatment: Total removal: 2.25 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.15 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 7.63e-013 4.8 1000 Water 23.2 1.44e+003 1000 Soil 76.8 2.88e+003 1000 Sediment 0.0915 1.3e+004 0 Persistence Time: 1.9e+003 hr
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