Try beta.chemspider
- Charge
- 1 of 1 defined stereocentres
1-(2-Hydroxyethyl)-4-(4-{[(2S)-tetrahydro-2-furanylmethyl]amino}-2-quinazolinyl)piperazin-1-ium
n2c(NC[C@H]1OCCC1)c4ccccc4nc2N3CC[NH+](CCO)CC3
InChI=1S/C19H27N5O2/c25-12-11-23-7-9-24(10-8-23)19-21-17-6-2-1-5-16(17)18(22-19)20-14-15-4-3-13-26-15/h1-2,5-6,15,25H,3-4,7-14H2,(H,20,21,22)/p+1/t15-/m0/s1
FAPMUKZLPNFZGY-HNNXBMFYSA-O
CSID:5336571, http://www.chemspider.com/Chemical-Structure.5336571.html (accessed 01:58, May 10, 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) = 1.92 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 515.55 (Adapted Stein & Brown method) Melting Pt (deg C): 219.86 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.17E-013 (Modified Grain method) Subcooled liquid VP: 6.24E-011 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): 1296 log Kow used: 1.92 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.908e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.67E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.876E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.92 (KowWin est) Log Kaw used: -16.962 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.882 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.2555 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9160 (months ) Biowin4 (Primary Survey Model) : 2.7673 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1844 Biowin6 (MITI Non-Linear Model): 0.0015 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.8203 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): 8.32E-009 Pa (6.24E-011 mm Hg) Log Koa (Koawin est ): 18.882 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 361 Octanol/air (Koa) model: 1.87E+006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 286.5570 E-12 cm3/molecule-sec Half-Life = 0.037 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 26.875 Min Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 895.3 Log Koc: 2.952 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 = 0.131 (BCF = 1.351) log Kow used: 1.92 (estimated) Volatilization from Water: Henry LC: 2.67E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.146E+015 hours (1.727E+014 days) Half-Life from Model Lake : 4.523E+016 hours (1.884E+015 days) Removal In Wastewater Treatment: Total removal: 2.18 percent Total biodegradation: 0.09 percent Total sludge adsorption: 2.08 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 4.12e-008 0.896 1000 Water 24.9 1.44e+003 1000 Soil 75 2.88e+003 1000 Sediment 0.0899 1.3e+004 0 Persistence Time: 1.82e+003 hr
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