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- Double-bond stereo
3-[(2E)-2-(3-Cyclohexen-1-ylmethylene)hydrazino]-1,2,4-triazin-5(2H)-one
c1c(=O)nc([nH]n1)N/N=C/C2CCC=CC2
InChI=1S/C10H13N5O/c16-9-7-12-15-10(13-9)14-11-6-8-4-2-1-3-5-8/h1-2,6-8H,3-5H2,(H2,13,14,15,16)/b11-6+
IAJFBHSFXIFFDV-IZZDOVSWSA-N
CSID:12105560, http://www.chemspider.com/Chemical-Structure.12105560.html (accessed 11:00, Apr 24, 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) = 0.37 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 496.43 (Adapted Stein & Brown method) Melting Pt (deg C): 210.93 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.58E-010 (Modified Grain method) Subcooled liquid VP: 3.38E-008 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): 1.672e+004 log Kow used: 0.37 (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: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.63E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.177E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.37 (KowWin est) Log Kaw used: -9.506 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.876 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6432 Biowin2 (Non-Linear Model) : 0.4739 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7147 (weeks-months) Biowin4 (Primary Survey Model) : 3.5314 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1057 Biowin6 (MITI Non-Linear Model): 0.0324 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2420 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): 4.51E-006 Pa (3.38E-008 mm Hg) Log Koa (Koawin est ): 9.876 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.666 Octanol/air (Koa) model: 0.00185 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.96 Mackay model : 0.982 Octanol/air (Koa) model: 0.129 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 193.5620 E-12 cm3/molecule-sec Half-Life = 0.055 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.663 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 20.000000 E-17 cm3/molecule-sec Half-Life = 0.057 Days (at 7E11 mol/cm3) Half-Life = 1.375 Hrs Fraction sorbed to airborne particulates (phi): 0.971 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.512E+004 Log Koc: 4.546 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: 0.37 (estimated) Volatilization from Water: Henry LC: 7.63E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.136E+008 hours (4.734E+006 days) Half-Life from Model Lake : 1.24E+009 hours (5.165E+007 days) Removal In Wastewater Treatment: Total removal: 1.86 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 0.00364 0.675 1000 Water 45.4 900 1000 Soil 54.5 1.8e+003 1000 Sediment 0.0891 8.1e+003 0 Persistence Time: 951 hr
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