- Double-bond stereo
4,6-Dimethyl-2-{(2E)-2-[(3-phenyl-1H-pyrazol-4-yl)methylene]hydrazino}pyrimidine
Cc1cc(nc(n1)N/N=C/c2c[nH]nc2c3ccccc3)C
InChI=1S/C16H16N6/c1-11-8-12(2)20-16(19-11)22-18-10-14-9-17-21-15(14)13-6-4-3-5-7-13/h3-10H,1-2H3,(H,17,21)(H,19,20,22)/b18-10+
CSRIBYVDPVHTBM-VCHYOVAHSA-N
CSID:21363935, http://www.chemspider.com/Chemical-Structure.21363935.html (accessed 11:26, Apr 19, 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) = 2.07 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 490.98 (Adapted Stein & Brown method) Melting Pt (deg C): 208.38 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.26E-010 (Modified Grain method) Subcooled liquid VP: 4.64E-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): 231.4 log Kow used: 2.07 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1609.5 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.06E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.744E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.07 (KowWin est) Log Kaw used: -8.684 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.754 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8458 Biowin2 (Non-Linear Model) : 0.8594 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4254 (weeks-months) Biowin4 (Primary Survey Model) : 3.2938 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0269 Biowin6 (MITI Non-Linear Model): 0.0148 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3242 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): 6.19E-006 Pa (4.64E-008 mm Hg) Log Koa (Koawin est ): 10.754 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.485 Octanol/air (Koa) model: 0.0139 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.946 Mackay model : 0.975 Octanol/air (Koa) model: 0.527 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 100.9084 E-12 cm3/molecule-sec Half-Life = 0.106 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.272 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.96 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4136 Log Koc: 3.617 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 = 0.895 (BCF = 7.858) log Kow used: 2.07 (estimated) Volatilization from Water: Henry LC: 5.06E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.978E+007 hours (8.243E+005 days) Half-Life from Model Lake : 2.158E+008 hours (8.993E+006 days) Removal In Wastewater Treatment: Total removal: 2.31 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.22 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 0.0117 2.54 1000 Water 22.4 900 1000 Soil 77.5 1.8e+003 1000 Sediment 0.0942 8.1e+003 0 Persistence Time: 1.37e+003 hr
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