Try beta.chemspider
- Double-bond stereo
{4-[(E)-({[1-(4-Amino-1,2,5-oxadiazol-3-yl)-5-{[cyclohexyl(methyl)amino]methyl}-1H-1,2,3-triazol-4-yl]carbonyl}hydrazono)methyl]phenoxy}acetic acid
O=C(O)COc1ccc(cc1)/C=N/NC(=O)c3nnn(c2nonc2N)c3CN(C4CCCCC4)C
InChI=1S/C22H27N9O5/c1-30(15-5-3-2-4-6-15)12-17-19(25-29-31(17)21-20(23)27-36-28-21)22(34)26-24-11-14-7-9-16(10-8-14)35-13-18(32)33/h7-11,15H,2-6,12-13H2,1H3,(H2,23,27)(H,26,34)(H,32,33)/b24-11+
KIJCUSPZMYXCCE-BHGWPJFGSA-N
CSID:7931205, http://www.chemspider.com/Chemical-Structure.7931205.html (accessed 02:17, Jul 7, 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) = -0.26 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 781.85 (Adapted Stein & Brown method) Melting Pt (deg C): 348.09 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.1E-019 (Modified Grain method) Subcooled liquid VP: 1.02E-015 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): 60.87 log Kow used: -0.26 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1e+006 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines-acid Aromatic Amines-acid Hydrazines-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.86E-029 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.258E-021 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.26 (KowWin est) Log Kaw used: -27.119 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 26.859 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2763 Biowin2 (Non-Linear Model) : 0.0050 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0165 (months ) Biowin4 (Primary Survey Model) : 3.1963 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.5058 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1220 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): 1.36E-013 Pa (1.02E-015 mm Hg) Log Koa (Koawin est ): 26.859 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.21E+007 Octanol/air (Koa) model: 1.77E+014 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 = 152.5224 E-12 cm3/molecule-sec Half-Life = 0.070 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.842 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 : 3009 Log Koc: 3.478 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 = 0.500 (BCF = 3.162) log Kow used: -0.26 (estimated) Volatilization from Water: Henry LC: 1.86E-029 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.021E+025 hours (2.925E+024 days) Half-Life from Model Lake : 7.659E+026 hours (3.191E+025 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 5.89e-013 1.68 1000 Water 49.1 1.44e+003 1000 Soil 50.8 2.88e+003 1000 Sediment 0.0959 1.3e+004 0 Persistence Time: 1.18e+003 hr
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