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- Double-bond stereo
2-[(2E)-2-Benzylidenehydrazino]-4-(2-methyl-2-propanyl)-6-(1-piperazinyl)-1,3,5-triazine
n1c(nc(nc1N2CCNCC2)C(C)(C)C)N/N=C/c3ccccc3
InChI=1S/C18H25N7/c1-18(2,3)15-21-16(24-20-13-14-7-5-4-6-8-14)23-17(22-15)25-11-9-19-10-12-25/h4-8,13,19H,9-12H2,1-3H3,(H,21,22,23,24)/b20-13+
XVCMDVYCTPUVIL-DEDYPNTBSA-N
CSID:7852715, http://www.chemspider.com/Chemical-Structure.7852715.html (accessed 00:14, 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) = 3.32 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 470.69 (Adapted Stein & Brown method) Melting Pt (deg C): 198.91 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.2E-009 (Modified Grain method) Subcooled liquid VP: 1.5E-007 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): 10.39 log Kow used: 3.32 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 792.25 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Hydrazines Triazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.77E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.457E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.32 (KowWin est) Log Kaw used: -10.140 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.460 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4882 Biowin2 (Non-Linear Model) : 0.0002 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7827 (months ) Biowin4 (Primary Survey Model) : 2.9072 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0533 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.4186 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): 2E-005 Pa (1.5E-007 mm Hg) Log Koa (Koawin est ): 13.460 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.15 Octanol/air (Koa) model: 7.08 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.844 Mackay model : 0.923 Octanol/air (Koa) model: 0.998 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 113.2869 E-12 cm3/molecule-sec Half-Life = 0.094 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.133 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.884 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 9.756E+004 Log Koc: 4.989 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 = 1.540 (BCF = 34.64) log Kow used: 3.32 (estimated) Volatilization from Water: Henry LC: 1.77E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.094E+008 hours (2.539E+007 days) Half-Life from Model Lake : 6.648E+009 hours (2.77E+008 days) Removal In Wastewater Treatment: Total removal: 9.54 percent Total biodegradation: 0.16 percent Total sludge adsorption: 9.39 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 7.61e-005 2.27 1000 Water 9.59 1.44e+003 1000 Soil 89.9 2.88e+003 1000 Sediment 0.525 1.3e+004 0 Persistence Time: 2.79e+003 hr
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