Try beta.chemspider
2-(1,3-Diphenyl-1H-pyrazol-4-yl)-2,3-dihydro-1H-perimidine
c1ccc(cc1)c2c(cn(n2)c3ccccc3)C4Nc5cccc6c5c(ccc6)N4
InChI=1S/C26H20N4/c1-3-9-19(10-4-1)25-21(17-30(29-25)20-13-5-2-6-14-20)26-27-22-15-7-11-18-12-8-16-23(28-26)24(18)22/h1-17,26-28H
HJNACZXQRCDPCK-UHFFFAOYSA-N
CSID:1285353, http://www.chemspider.com/Chemical-Structure.1285353.html (accessed 00:14, 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) = 4.45 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 601.32 (Adapted Stein & Brown method) Melting Pt (deg C): 259.93 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.84E-013 (Modified Grain method) Subcooled liquid VP: 6.81E-011 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): 0.04401 log Kow used: 4.45 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.012236 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.13E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.137E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.45 (KowWin est) Log Kaw used: -13.678 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.128 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3513 Biowin2 (Non-Linear Model) : 0.0616 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1148 (months ) Biowin4 (Primary Survey Model) : 3.0803 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.6290 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8724 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): 9.08E-009 Pa (6.81E-011 mm Hg) Log Koa (Koawin est ): 18.128 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 330 Octanol/air (Koa) model: 3.3E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 435.5811 E-12 cm3/molecule-sec Half-Life = 0.025 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 17.680 Min Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.061E+007 Log Koc: 7.314 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 = 2.730 (BCF = 536.5) log Kow used: 4.45 (estimated) Volatilization from Water: Henry LC: 5.13E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.249E+012 hours (9.373E+010 days) Half-Life from Model Lake : 2.454E+013 hours (1.022E+012 days) Removal In Wastewater Treatment: Total removal: 53.37 percent Total biodegradation: 0.50 percent Total sludge adsorption: 52.87 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 5.28e-005 0.589 1000 Water 7.8 1.44e+003 1000 Soil 85.4 2.88e+003 1000 Sediment 6.85 1.3e+004 0 Persistence Time: 3.06e+003 hr
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