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6-Chloro-2-(4-heptyl-1-piperazinyl)-4-phenylquinazoline
CCCCCCCN1CCN(CC1)c2nc3ccc(cc3c(n2)c4ccccc4)Cl
InChI=1S/C25H31ClN4/c1-2-3-4-5-9-14-29-15-17-30(18-16-29)25-27-23-13-12-21(26)19-22(23)24(28-25)20-10-7-6-8-11-20/h6-8,10-13,19H,2-5,9,14-18H2,1H3
XAKLQBGZFRTGGB-UHFFFAOYSA-N
CSID:12264069, http://www.chemspider.com/Chemical-Structure.12264069.html (accessed 08:11, Jun 1, 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) = 7.09 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 548.49 (Adapted Stein & Brown method) Melting Pt (deg C): 235.25 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.61E-012 (Modified Grain method) Subcooled liquid VP: 1.59E-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): 0.01976 log Kow used: 7.09 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.019725 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.45E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.425E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.09 (KowWin est) Log Kaw used: -7.227 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.317 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1897 Biowin2 (Non-Linear Model) : 0.0030 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8685 (months ) Biowin4 (Primary Survey Model) : 2.7701 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2682 Biowin6 (MITI Non-Linear Model): 0.0008 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.9826 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): 2.12E-007 Pa (1.59E-009 mm Hg) Log Koa (Koawin est ): 14.317 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 14.2 Octanol/air (Koa) model: 50.9 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.998 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 138.8044 E-12 cm3/molecule-sec Half-Life = 0.077 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.925 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 7.51E+006 Log Koc: 6.876 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 = 4.686 (BCF = 4.856e+004) log Kow used: 7.09 (estimated) Volatilization from Water: Henry LC: 1.45E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.305E+005 hours (3.46E+004 days) Half-Life from Model Lake : 9.06E+006 hours (3.775E+005 days) Removal In Wastewater Treatment: Total removal: 93.88 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.10 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 0.0171 1.85 1000 Water 1.52 1.44e+003 1000 Soil 31.6 2.88e+003 1000 Sediment 66.9 1.3e+004 0 Persistence Time: 4.69e+003 hr
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