Try beta.chemspider
3-(4-Chlorophenyl)-N-(4-methylcyclohexyl)[1,2,3]triazolo[1,5-a]quinazolin-5-amine
CC1CCC(CC1)Nc2c3ccccc3n4c(n2)c(nn4)c5ccc(cc5)Cl
InChI=1S/C22H22ClN5/c1-14-6-12-17(13-7-14)24-21-18-4-2-3-5-19(18)28-22(25-21)20(26-27-28)15-8-10-16(23)11-9-15/h2-5,8-11,14,17H,6-7,12-13H2,1H3,(H,24,25)
JKHOZOLMUFDDIW-UHFFFAOYSA-N
CSID:13139905, http://www.chemspider.com/Chemical-Structure.13139905.html (accessed 23:45, Jul 8, 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) = 7.21 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 517.55 (Adapted Stein & Brown method) Melting Pt (deg C): 220.80 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.95E-011 (Modified Grain method) Subcooled liquid VP: 9.85E-009 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): 0.0008796 log Kow used: 7.21 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.45997 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.63E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.673E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.21 (KowWin est) Log Kaw used: -10.969 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.179 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1443 Biowin2 (Non-Linear Model) : 0.0015 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9893 (months ) Biowin4 (Primary Survey Model) : 3.0071 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4383 Biowin6 (MITI Non-Linear Model): 0.0002 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0882 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): 1.31E-006 Pa (9.85E-009 mm Hg) Log Koa (Koawin est ): 18.179 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.28 Octanol/air (Koa) model: 3.71E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.988 Mackay model : 0.995 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 48.5970 E-12 cm3/molecule-sec Half-Life = 0.220 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.641 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.991 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.022E+005 Log Koc: 5.010 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 = 4.528 (BCF = 3.375e+004) log Kow used: 7.21 (estimated) Volatilization from Water: Henry LC: 2.63E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.413E+009 hours (1.839E+008 days) Half-Life from Model Lake : 4.814E+010 hours (2.006E+009 days) Removal In Wastewater Treatment: Total removal: 93.92 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.14 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 7.67e-005 5.28 1000 Water 1.24 1.44e+003 1000 Soil 42.7 2.88e+003 1000 Sediment 56.1 1.3e+004 0 Persistence Time: 6.16e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight