Try beta.chemspider
N-[2-(2-Fluorophenyl)ethyl]-6-methyl-5,6,7,8-tetrahydro[1,2,4]triazolo[5,1-b]quinazolin-9-amine
CC1CCc2c(nc3ncnn3c2NCCc4ccccc4F)C1
InChI=1S/C18H20FN5/c1-12-6-7-14-16(10-12)23-18-21-11-22-24(18)17(14)20-9-8-13-4-2-3-5-15(13)19/h2-5,11-12,20H,6-10H2,1H3
BLQTVYRFEYBFMO-UHFFFAOYSA-N
CSID:4984499, http://www.chemspider.com/Chemical-Structure.4984499.html (accessed 13:54, May 11, 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) = 3.30 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 430.06 (Adapted Stein & Brown method) Melting Pt (deg C): 179.93 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.74E-008 (Modified Grain method) Subcooled liquid VP: 1.53E-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): 1.02 log Kow used: 3.30 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 29.159 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.04E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.575E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.30 (KowWin est) Log Kaw used: -13.371 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.671 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.3422 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7863 (months ) Biowin4 (Primary Survey Model) : 3.1448 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3678 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4166 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): 0.000204 Pa (1.53E-006 mm Hg) Log Koa (Koawin est ): 16.671 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0147 Octanol/air (Koa) model: 1.15E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.347 Mackay model : 0.541 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 21.7952 E-12 cm3/molecule-sec Half-Life = 0.491 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 5.889 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.444 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 7.543E+005 Log Koc: 5.878 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 = 1.838 (BCF = 68.85) log Kow used: 3.30 (estimated) Volatilization from Water: Henry LC: 1.04E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.017E+012 hours (4.238E+010 days) Half-Life from Model Lake : 1.11E+013 hours (4.623E+011 days) Removal In Wastewater Treatment: Total removal: 9.22 percent Total biodegradation: 0.15 percent Total sludge adsorption: 9.07 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 8.7e-009 11.8 1000 Water 9.64 1.44e+003 1000 Soil 89.9 2.88e+003 1000 Sediment 0.502 1.3e+004 0 Persistence Time: 2.78e+003 hr
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