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- Double-bond stereo
4-[(2Z)-2-(4-Methoxybenzylidene)hydrazino]-6-methyl-1,3,5-triazin-2-amine
Cc1nc(nc(n1)N/N=C\c2ccc(cc2)OC)N
InChI=1S/C12H14N6O/c1-8-15-11(13)17-12(16-8)18-14-7-9-3-5-10(19-2)6-4-9/h3-7H,1-2H3,(H3,13,15,16,17,18)/b14-7-
JIFXIUJTWQSXHT-AUWJEWJLSA-N
CSID:4744613, http://www.chemspider.com/Chemical-Structure.4744613.html (accessed 03:58, Jul 6, 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) = 1.57 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 414.88 (Adapted Stein & Brown method) Melting Pt (deg C): 172.84 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.06E-007 (Modified Grain method) Subcooled liquid VP: 3.61E-006 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): 961.8 log Kow used: 1.57 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 724.98 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aromatic Amines Hydrazines Triazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.54E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.745E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.57 (KowWin est) Log Kaw used: -9.511 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.081 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5869 Biowin2 (Non-Linear Model) : 0.0042 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1146 (months ) Biowin4 (Primary Survey Model) : 3.3178 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1631 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1419 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): 0.000481 Pa (3.61E-006 mm Hg) Log Koa (Koawin est ): 11.081 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00623 Octanol/air (Koa) model: 0.0296 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.184 Mackay model : 0.333 Octanol/air (Koa) model: 0.703 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 29.2765 E-12 cm3/molecule-sec Half-Life = 0.365 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.384 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.258 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2121 Log Koc: 3.327 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 = 0.192 (BCF = 1.558) log Kow used: 1.57 (estimated) Volatilization from Water: Henry LC: 7.54E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.248E+008 hours (5.2E+006 days) Half-Life from Model Lake : 1.361E+009 hours (5.672E+007 days) Removal In Wastewater Treatment: Total removal: 2.00 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.90 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 8.65e-005 8.77 1000 Water 33.1 1.44e+003 1000 Soil 66.9 2.88e+003 1000 Sediment 0.0885 1.3e+004 0 Persistence Time: 1.54e+003 hr
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