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5-(2-Methyl-2-propanyl)-3-(3-nitrophenyl)-1,2,4-oxadiazole
[O-][N+](=O)c1cccc(c1)c2nc(on2)C(C)(C)C
InChI=1S/C12H13N3O3/c1-12(2,3)11-13-10(14-18-11)8-5-4-6-9(7-8)15(16)17/h4-7H,1-3H3
KYPMVLKLTRSNTQ-UHFFFAOYSA-N
CSID:7187152, http://www.chemspider.com/Chemical-Structure.7187152.html (accessed 20:05, Jul 6, 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) = 3.21 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 365.96 (Adapted Stein & Brown method) Melting Pt (deg C): 149.65 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.97E-006 (Modified Grain method) Subcooled liquid VP: 5.5E-005 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): 17.98 log Kow used: 3.21 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 67.017 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.84E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.374E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.21 (KowWin est) Log Kaw used: -6.124 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.334 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1409 Biowin2 (Non-Linear Model) : 0.0087 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2711 (weeks-months) Biowin4 (Primary Survey Model) : 3.2292 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1093 Biowin6 (MITI Non-Linear Model): 0.0023 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3326 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): 0.00733 Pa (5.5E-005 mm Hg) Log Koa (Koawin est ): 9.334 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000409 Octanol/air (Koa) model: 0.00053 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0146 Mackay model : 0.0317 Octanol/air (Koa) model: 0.0407 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 4.7978 E-12 cm3/molecule-sec Half-Life = 2.229 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 26.752 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0231 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3023 Log Koc: 3.480 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 = 1.774 (BCF = 59.48) log Kow used: 3.21 (estimated) Volatilization from Water: Henry LC: 1.84E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.004E+004 hours (2085 days) Half-Life from Model Lake : 5.46E+005 hours (2.275E+004 days) Removal In Wastewater Treatment: Total removal: 7.93 percent Total biodegradation: 0.14 percent Total sludge adsorption: 7.79 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 0.125 53.5 1000 Water 12.8 900 1000 Soil 86.6 1.8e+003 1000 Sediment 0.469 8.1e+003 0 Persistence Time: 1.7e+003 hr
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