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N-Cyclohexyl-2-(4-methyl-1-piperazinyl)-4-quinazolinamine
CN1CCN(CC1)c2nc3ccccc3c(n2)NC4CCCCC4
InChI=1S/C19H27N5/c1-23-11-13-24(14-12-23)19-21-17-10-6-5-9-16(17)18(22-19)20-15-7-3-2-4-8-15/h5-6,9-10,15H,2-4,7-8,11-14H2,1H3,(H,20,21,22)
KVLNOJQTVFRAKY-UHFFFAOYSA-N
CSID:2248311, http://www.chemspider.com/Chemical-Structure.2248311.html (accessed 06:33, Apr 25, 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) = 4.64 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 458.42 (Adapted Stein & Brown method) Melting Pt (deg C): 193.17 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.2E-009 (Modified Grain method) Subcooled liquid VP: 3.04E-007 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): 9.568 log Kow used: 4.64 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 408.12 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.58E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.327E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.64 (KowWin est) Log Kaw used: -9.570 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.210 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0517 Biowin2 (Non-Linear Model) : 0.0003 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8354 (months ) Biowin4 (Primary Survey Model) : 2.6938 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3602 Biowin6 (MITI Non-Linear Model): 0.0007 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.0934 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): 4.05E-005 Pa (3.04E-007 mm Hg) Log Koa (Koawin est ): 14.210 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.074 Octanol/air (Koa) model: 39.8 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.728 Mackay model : 0.856 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 277.2328 E-12 cm3/molecule-sec Half-Life = 0.039 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 27.778 Min Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.792 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.061E+004 Log Koc: 4.486 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 = 2.876 (BCF = 751.9) log Kow used: 4.64 (estimated) Volatilization from Water: Henry LC: 6.58E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.605E+008 hours (6.688E+006 days) Half-Life from Model Lake : 1.751E+009 hours (7.296E+007 days) Removal In Wastewater Treatment: Total removal: 63.14 percent Total biodegradation: 0.57 percent Total sludge adsorption: 62.57 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 0.000134 0.926 1000 Water 7.36 1.44e+003 1000 Soil 82.6 2.88e+003 1000 Sediment 10 1.3e+004 0 Persistence Time: 3.16e+003 hr
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