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1-(2-Methoxyethyl)-4-methyl-2,3-dihydro-1H-pyrrolo[3',2':5,6]pyrido[1,2-a]benzimidazole-5-carbonitrile
Cc1c2c(n3c4ccccc4nc3c1C#N)N(CC2)CCOC
InChI=1S/C18H18N4O/c1-12-13-7-8-21(9-10-23-2)18(13)22-16-6-4-3-5-15(16)20-17(22)14(12)11-19/h3-6H,7-10H2,1-2H3
CMJCKFMBXKZKRQ-UHFFFAOYSA-N
CSID:2411055, http://www.chemspider.com/Chemical-Structure.2411055.html (accessed 00:47, 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) = 4.01 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 505.47 (Adapted Stein & Brown method) Melting Pt (deg C): 215.15 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.88E-010 (Modified Grain method) Subcooled liquid VP: 2E-008 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): 0.1784 log Kow used: 4.01 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 9.6516 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.83E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.248E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.01 (KowWin est) Log Kaw used: -12.937 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.947 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4654 Biowin2 (Non-Linear Model) : 0.2322 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0266 (months ) Biowin4 (Primary Survey Model) : 2.9057 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0734 Biowin6 (MITI Non-Linear Model): 0.0052 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.5189 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): 2.67E-006 Pa (2E-008 mm Hg) Log Koa (Koawin est ): 16.947 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.13 Octanol/air (Koa) model: 2.17E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.976 Mackay model : 0.989 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 85.3313 E-12 cm3/molecule-sec Half-Life = 0.125 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.504 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.982 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2566 Log Koc: 3.409 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 = 2.389 (BCF = 244.7) log Kow used: 4.01 (estimated) Volatilization from Water: Henry LC: 2.83E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.621E+011 hours (1.509E+010 days) Half-Life from Model Lake : 3.95E+012 hours (1.646E+011 days) Removal In Wastewater Treatment: Total removal: 30.52 percent Total biodegradation: 0.32 percent Total sludge adsorption: 30.20 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 8.44e-007 3.01 1000 Water 8.48 1.44e+003 1000 Soil 88.9 2.88e+003 1000 Sediment 2.61 1.3e+004 0 Persistence Time: 2.93e+003 hr
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