Try beta.chemspider
3-Propyl-1-[(tetrahydro-2-furanylmethyl)amino]pyrido[1,2-a]benzimidazole-4-carbonitrile
CCCc1cc(n2c3ccccc3nc2c1C#N)NCC4CCCO4
InChI=1S/C20H22N4O/c1-2-6-14-11-19(22-13-15-7-5-10-25-15)24-18-9-4-3-8-17(18)23-20(24)16(14)12-21/h3-4,8-9,11,15,22H,2,5-7,10,13H2,1H3
GJZQMJVPYUXHIO-UHFFFAOYSA-N
CSID:2960688, http://www.chemspider.com/Chemical-Structure.2960688.html (accessed 21:09, 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) = 5.36 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 538.26 (Adapted Stein & Brown method) Melting Pt (deg C): 230.47 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.8E-011 (Modified Grain method) Subcooled liquid VP: 2.92E-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): 0.008611 log Kow used: 5.36 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.4179 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.89E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.198E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.36 (KowWin est) Log Kaw used: -14.699 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.059 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3689 Biowin2 (Non-Linear Model) : 0.1352 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1593 (months ) Biowin4 (Primary Survey Model) : 3.1134 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2111 Biowin6 (MITI Non-Linear Model): 0.0018 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6461 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): 3.89E-007 Pa (2.92E-009 mm Hg) Log Koa (Koawin est ): 20.059 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.71 Octanol/air (Koa) model: 2.81E+007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.996 Mackay model : 0.998 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 44.4474 E-12 cm3/molecule-sec Half-Life = 0.241 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.888 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.244E+004 Log Koc: 4.095 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 = 3.426 (BCF = 2664) log Kow used: 5.36 (estimated) Volatilization from Water: Henry LC: 4.89E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.19E+013 hours (9.123E+011 days) Half-Life from Model Lake : 2.389E+014 hours (9.952E+012 days) Removal In Wastewater Treatment: Total removal: 86.24 percent Total biodegradation: 0.73 percent Total sludge adsorption: 85.51 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 7.69e-008 5.77 1000 Water 4.64 1.44e+003 1000 Soil 65.1 2.88e+003 1000 Sediment 30.2 1.3e+004 0 Persistence Time: 4.04e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight