1,2,3,9-Tetrahydropyrrolo[2,1-b]quinazoline
c1ccc2c(c1)CN3CCCC3=N2
InChI=1S/C11H12N2/c1-2-5-10-9(4-1)8-13-7-3-6-11(13)12-10/h1-2,4-5H,3,6-8H2
WUFQLZTXIWKION-UHFFFAOYSA-N
CSID:391199, http://www.chemspider.com/Chemical-Structure.391199.html (accessed 00:37, Mar 29, 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) = 2.18 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 278.97 (Adapted Stein & Brown method) Melting Pt (deg C): 81.25 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00172 (Modified Grain method) Subcooled liquid VP: 0.00592 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): 8399 log Kow used: 2.18 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 8437.2 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.72E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.641E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.18 (KowWin est) Log Kaw used: -5.153 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.333 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6656 Biowin2 (Non-Linear Model) : 0.6371 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8186 (weeks ) Biowin4 (Primary Survey Model) : 3.5992 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2361 Biowin6 (MITI Non-Linear Model): 0.2009 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0870 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): 0.789 Pa (0.00592 mm Hg) Log Koa (Koawin est ): 7.333 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.8E-006 Octanol/air (Koa) model: 5.28E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000137 Mackay model : 0.000304 Octanol/air (Koa) model: 0.000423 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 28.6476 E-12 cm3/molecule-sec Half-Life = 0.373 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.480 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.000221 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4691 Log Koc: 3.671 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 = 0.979 (BCF = 9.526) log Kow used: 2.18 (estimated) Volatilization from Water: Henry LC: 1.72E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4469 hours (186.2 days) Half-Life from Model Lake : 4.886E+004 hours (2036 days) Removal In Wastewater Treatment: Total removal: 2.46 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.35 percent Total to Air: 0.01 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.699 8.96 1000 Water 27.9 360 1000 Soil 71.3 720 1000 Sediment 0.122 3.24e+003 0 Persistence Time: 473 hr
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