Try beta.chemspider
[({1-(4-Chlorophenyl)-2-[5-(4-morpholinyl)-2H-tetrazol-2-yl]ethylidene}amino)oxy][4-(2-methyl-2-propanyl)phenyl]methanone
CC(C)(C)c1ccc(cc1)C(=O)ON=C(Cn2nc(nn2)N3CCOCC3)c4ccc(cc4)Cl
InChI=1S/C24H27ClN6O3/c1-24(2,3)19-8-4-18(5-9-19)22(32)34-28-21(17-6-10-20(25)11-7-17)16-31-27-23(26-29-31)30-12-14-33-15-13-30/h4-11H,12-16H2,1-3H3
JMPYVGHYIRSYKJ-UHFFFAOYSA-N
CSID:2019871, http://www.chemspider.com/Chemical-Structure.2019871.html (accessed 04:54, Jun 1, 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) = 4.84 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 573.18 (Adapted Stein & Brown method) Melting Pt (deg C): 246.78 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.44E-012 (Modified Grain method) Subcooled liquid VP: 3.67E-010 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): 0.06821 log Kow used: 4.84 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 6.8901 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.26E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.342E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.84 (KowWin est) Log Kaw used: -11.034 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.874 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.4014 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.4497 (recalcitrant) Biowin4 (Primary Survey Model) : 2.5344 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.5390 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.6887 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): 4.89E-008 Pa (3.67E-010 mm Hg) Log Koa (Koawin est ): 15.874 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 61.3 Octanol/air (Koa) model: 1.84E+003 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 = 89.5474 E-12 cm3/molecule-sec Half-Life = 0.119 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.433 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 : 6.256E+005 Log Koc: 5.796 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 9.954E-002 L/mol-sec Kb Half-Life at pH 8: 80.590 days Kb Half-Life at pH 7: 2.206 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.024 (BCF = 1056) log Kow used: 4.84 (estimated) Volatilization from Water: Henry LC: 2.26E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.693E+009 hours (2.372E+008 days) Half-Life from Model Lake : 6.211E+010 hours (2.588E+009 days) Removal In Wastewater Treatment: Total removal: 72.00 percent Total biodegradation: 0.64 percent Total sludge adsorption: 71.36 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 0.00127 2.87 1000 Water 3.24 4.32e+003 1000 Soil 85.8 8.64e+003 1000 Sediment 11 3.89e+004 0 Persistence Time: 8.79e+003 hr
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