Try beta.chemspider
1-(4-Amino-1,2,5-oxadiazol-3-yl)-N'-[1-(2,3-dioxo-2,3-dihydro-1H-indol-1-yl)ethylidene]-4-(1-piperidinylmethyl)-1H-1,2,3-triazole-5-carbohydrazide
CC(=NNC(=O)c1c(nnn1c2c(non2)N)CN3CCCCC3)N4c5ccccc5C(=O)C4=O
InChI=1S/C21H22N10O4/c1-12(30-15-8-4-3-7-13(15)17(32)21(30)34)23-25-20(33)16-14(11-29-9-5-2-6-10-29)24-28-31(16)19-18(22)26-35-27-19/h3-4,7-8H,2,5-6,9-11H2,1H3,(H2,22,26)(H,25,33)
VTNZXONUABBEQX-UHFFFAOYSA-N
CSID:3095485, http://www.chemspider.com/Chemical-Structure.3095485.html (accessed 04:14, May 13, 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): 765.91 (Adapted Stein & Brown method) Melting Pt (deg C): 336.81 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.01E-019 (Modified Grain method) Subcooled liquid VP: 2.78E-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): 80.01 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 Aromatic Amines Hydrazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.43E-028 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.303E-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: -25.654 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 25.394 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2909 Biowin2 (Non-Linear Model) : 0.0054 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6978 (recalcitrant) Biowin4 (Primary Survey Model) : 2.9665 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.7510 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.1532 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): 3.71E-013 Pa (2.78E-015 mm Hg) Log Koa (Koawin est ): 25.394 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 8.09E+006 Octanol/air (Koa) model: 6.08E+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 = 121.3795 E-12 cm3/molecule-sec Half-Life = 0.088 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.057 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 : 9.963E+004 Log Koc: 4.998 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: 5.43E-028 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.359E+024 hours (9.827E+022 days) Half-Life from Model Lake : 2.573E+025 hours (1.072E+024 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 4.52e-012 2.11 1000 Water 53.5 4.32e+003 1000 Soil 46.4 8.64e+003 1000 Sediment 0.106 3.89e+004 0 Persistence Time: 1.52e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight