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N-cyclopentyl-2-piperazin-1-yl-quinazolin-4-amine
c1ccc2c(c1)c(nc(n2)N3CCNCC3)NC4CCCC4
InChI=1S/C17H23N5/c1-2-6-13(5-1)19-16-14-7-3-4-8-15(14)20-17(21-16)22-11-9-18-10-12-22/h3-4,7-8,13,18H,1-2,5-6,9-12H2,(H,19,20,21)
YQVFBKKVFKIWQW-UHFFFAOYSA-N
CSID:917936, http://www.chemspider.com/Chemical-Structure.917936.html (accessed 15:06, May 21, 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) = 3.94 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 450.90 (Adapted Stein & Brown method) Melting Pt (deg C): 189.66 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.79E-009 (Modified Grain method) Subcooled liquid VP: 4.67E-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): 55.68 log Kow used: 3.94 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2483.9 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.26E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.178E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.94 (KowWin est) Log Kaw used: -10.034 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.974 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3208 Biowin2 (Non-Linear Model) : 0.0143 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1766 (months ) Biowin4 (Primary Survey Model) : 3.0656 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1787 Biowin6 (MITI Non-Linear Model): 0.0021 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.6417 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): 6.23E-005 Pa (4.67E-007 mm Hg) Log Koa (Koawin est ): 13.974 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0482 Octanol/air (Koa) model: 23.1 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.635 Mackay model : 0.794 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 259.6937 E-12 cm3/molecule-sec Half-Life = 0.041 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 29.655 Min Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.715 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.364E+004 Log Koc: 4.135 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 = 2.335 (BCF = 216.5) log Kow used: 3.94 (estimated) Volatilization from Water: Henry LC: 2.26E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.468E+008 hours (1.862E+007 days) Half-Life from Model Lake : 4.874E+009 hours (2.031E+008 days) Removal In Wastewater Treatment: Total removal: 27.40 percent Total biodegradation: 0.30 percent Total sludge adsorption: 27.10 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 3.6e-005 0.989 1000 Water 8.57 1.44e+003 1000 Soil 89.2 2.88e+003 1000 Sediment 2.22 1.3e+004 0 Persistence Time: 2.91e+003 hr
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