Try beta.chemspider
N-(2-{[(3,5-Dimethyl-4-nitro-1H-pyrazol-1-yl)acetyl]amino}ethyl)-3-(4-methoxyphenyl)-1,2,4-oxadiazole-5-carboxamide
Cc1c(c(n(n1)CC(=O)NCCNC(=O)c2nc(no2)c3ccc(cc3)OC)C)[N+](=O)[O-]
InChI=1S/C19H21N7O6/c1-11-16(26(29)30)12(2)25(23-11)10-15(27)20-8-9-21-18(28)19-22-17(24-32-19)13-4-6-14(31-3)7-5-13/h4-7H,8-10H2,1-3H3,(H,20,27)(H,21,28)
LBEDISXPPCFDSC-UHFFFAOYSA-N
CSID:12516424, http://www.chemspider.com/Chemical-Structure.12516424.html (accessed 23:07, Apr 25, 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) = 1.44 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 708.77 (Adapted Stein & Brown method) Melting Pt (deg C): 310.12 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.16E-017 (Modified Grain method) Subcooled liquid VP: 9.71E-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): 39.25 log Kow used: 1.44 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 8154.8 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.47E-022 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.157E-019 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.44 (KowWin est) Log Kaw used: -19.848 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.288 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8930 Biowin2 (Non-Linear Model) : 0.9521 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7334 (recalcitrant) Biowin4 (Primary Survey Model) : 3.4505 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0817 Biowin6 (MITI Non-Linear Model): 0.0008 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.4626 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): 1.29E-011 Pa (9.71E-014 mm Hg) Log Koa (Koawin est ): 21.288 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.32E+005 Octanol/air (Koa) model: 4.76E+008 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 = 77.5849 E-12 cm3/molecule-sec Half-Life = 0.138 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.654 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 : 1957 Log Koc: 3.292 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 = 0.410 (BCF = 2.569) log Kow used: 1.44 (estimated) Volatilization from Water: Henry LC: 3.47E-022 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.553E+018 hours (1.48E+017 days) Half-Life from Model Lake : 3.876E+019 hours (1.615E+018 days) Removal In Wastewater Treatment: Total removal: 1.96 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.86 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 5.23e-008 3.31 1000 Water 38.8 4.32e+003 1000 Soil 61.1 8.64e+003 1000 Sediment 0.0983 3.89e+004 0 Persistence Time: 2e+003 hr
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