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[6-(2-{2-Hydroxy-3-[(2-methyl-2-propanyl)ammonio]propoxy}phenyl)-3-pyridazinyl]hydrazinium
CC(C)(C)[NH2+]CC(COc1ccccc1c2ccc(=[NH+]N)[nH]n2)O
InChI=1S/C17H25N5O2/c1-17(2,3)19-10-12(23)11-24-15-7-5-4-6-13(15)14-8-9-16(20-18)22-21-14/h4-9,12,19,23H,10-11,18H2,1-3H3,(H,20,22)/p+2
QGONODUKOFNSOY-UHFFFAOYSA-P
CSID:21235580, http://www.chemspider.com/Chemical-Structure.21235580.html (accessed 22:06, 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) = 1.67 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 507.52 (Adapted Stein & Brown method) Melting Pt (deg C): 216.11 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.01E-012 (Modified Grain method) Subcooled liquid VP: 1.1E-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): 298.1 log Kow used: 1.67 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 6.132e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.82E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.477E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.67 (KowWin est) Log Kaw used: -16.938 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.608 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8503 Biowin2 (Non-Linear Model) : 0.7418 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3809 (weeks-months) Biowin4 (Primary Survey Model) : 3.4660 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2781 Biowin6 (MITI Non-Linear Model): 0.0375 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1086 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): 1.47E-008 Pa (1.1E-010 mm Hg) Log Koa (Koawin est ): 18.608 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 205 Octanol/air (Koa) model: 9.95E+005 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 = 236.8039 E-12 cm3/molecule-sec Half-Life = 0.045 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.542 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.175000 E-17 cm3/molecule-sec Half-Life = 6.549 Days (at 7E11 mol/cm3) 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 : 1.39E+004 Log Koc: 4.143 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 = -0.061 (BCF = 0.8685) log Kow used: 1.67 (estimated) Volatilization from Water: Henry LC: 2.82E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.78E+015 hours (1.575E+014 days) Half-Life from Model Lake : 4.123E+016 hours (1.718E+015 days) Removal In Wastewater Treatment: Total removal: 2.03 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.94 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 3.5e-008 1.08 1000 Water 29.5 900 1000 Soil 70.4 1.8e+003 1000 Sediment 0.0832 8.1e+003 0 Persistence Time: 1.26e+003 hr
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