Try beta.chemspider
2-(4,5-Dihydro-1H-imidazol-2-yl)-2,3,6,7-tetrahydro-5H-[1,4]oxazino[2,3,4-ij]quinoline
C1CC2=C3C(=CC=C2)OC(CN3C1)C4=NCCN4
InChI=1S/C14H17N3O/c1-3-10-4-2-8-17-9-12(14-15-6-7-16-14)18-11(5-1)13(10)17/h1,3,5,12H,2,4,6-9H2,(H,15,16)
PKQKKYYDWMTZCD-UHFFFAOYSA-N
CSID:9098004, http://www.chemspider.com/Chemical-Structure.9098004.html (accessed 02:57, Apr 27, 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) = 2.79 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 441.37 (Adapted Stein & Brown method) Melting Pt (deg C): 185.21 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.71E-008 (Modified Grain method) Subcooled liquid VP: 8.04E-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): 106.1 log Kow used: 2.79 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1125.4 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.26E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.160E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.79 (KowWin est) Log Kaw used: -9.288 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.078 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6130 Biowin2 (Non-Linear Model) : 0.5390 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2737 (weeks-months) Biowin4 (Primary Survey Model) : 3.2173 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1787 Biowin6 (MITI Non-Linear Model): 0.0614 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0294 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): 0.000107 Pa (8.04E-007 mm Hg) Log Koa (Koawin est ): 12.078 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.028 Octanol/air (Koa) model: 0.294 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.503 Mackay model : 0.691 Octanol/air (Koa) model: 0.959 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 266.8538 E-12 cm3/molecule-sec Half-Life = 0.040 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 28.859 Min Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.597 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2801 Log Koc: 3.447 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 = 1.450 (BCF = 28.21) log Kow used: 2.79 (estimated) Volatilization from Water: Henry LC: 1.26E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.248E+007 hours (3.02E+006 days) Half-Life from Model Lake : 7.907E+008 hours (3.295E+007 days) Removal In Wastewater Treatment: Total removal: 4.25 percent Total biodegradation: 0.11 percent Total sludge adsorption: 4.14 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 0.000233 0.962 1000 Water 13.9 900 1000 Soil 85.9 1.8e+003 1000 Sediment 0.201 8.1e+003 0 Persistence Time: 1.73e+003 hr
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