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- Double-bond stereo
3-{(2E)-2-[4-(Diethylamino)benzylidene]hydrazino}-1,2,4-triazin-5(2H)-one
O=C\2\N=C(\N/N=C/c1ccc(N(CC)CC)cc1)N/N=C/2
InChI=1S/C14H18N6O/c1-3-20(4-2)12-7-5-11(6-8-12)9-15-18-14-17-13(21)10-16-19-14/h5-10H,3-4H2,1-2H3,(H2,17,18,19,21)/b15-9+
PGZIMDCPRCSFFY-OQLLNIDSSA-N
CSID:7856668, http://www.chemspider.com/Chemical-Structure.7856668.html (accessed 15:43, Jun 14, 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) = 0.69 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 561.96 (Adapted Stein & Brown method) Melting Pt (deg C): 241.54 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.25E-012 (Modified Grain method) Subcooled liquid VP: 7.17E-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): 3765 log Kow used: 0.69 (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 : 8.13E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.252E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.69 (KowWin est) Log Kaw used: -12.478 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.168 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4060 Biowin2 (Non-Linear Model) : 0.0363 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3116 (weeks-months) Biowin4 (Primary Survey Model) : 3.1466 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0893 Biowin6 (MITI Non-Linear Model): 0.0063 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6551 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): 9.56E-008 Pa (7.17E-010 mm Hg) Log Koa (Koawin est ): 13.168 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 31.4 Octanol/air (Koa) model: 3.61 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 0.997 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 323.4619 E-12 cm3/molecule-sec Half-Life = 0.033 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 23.808 Min Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6.107E+004 Log Koc: 4.786 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: 0.69 (estimated) Volatilization from Water: Henry LC: 8.13E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.219E+011 hours (5.078E+009 days) Half-Life from Model Lake : 1.329E+012 hours (5.539E+010 days) Removal In Wastewater Treatment: Total removal: 1.87 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.77 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 0.000218 0.794 1000 Water 43.4 900 1000 Soil 56.5 1.8e+003 1000 Sediment 0.0873 8.1e+003 0 Persistence Time: 1.01e+003 hr
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