Try beta.chemspider
7-[4-(Cyclohexylamino)butoxy]-1,3-dihydro-2H-imidazo[4,5-b]quinolin-2-one
c1cc2c(cc1OCCCCNC3CCCCC3)cc4c(n2)[nH]c(=O)[nH]4
InChI=1S/C20H26N4O2/c25-20-23-18-13-14-12-16(8-9-17(14)22-19(18)24-20)26-11-5-4-10-21-15-6-2-1-3-7-15/h8-9,12-13,15,21H,1-7,10-11H2,(H2,22,23,24,25)
KVMPFBHHEKQZRK-UHFFFAOYSA-N
CSID:4677995, http://www.chemspider.com/Chemical-Structure.4677995.html (accessed 04:22, Apr 26, 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) = 3.69 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 523.10 (Adapted Stein & Brown method) Melting Pt (deg C): 223.39 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.35E-011 (Modified Grain method) Subcooled liquid VP: 7.11E-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): 4.055 log Kow used: 3.69 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 12.828 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.45E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.171E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.69 (KowWin est) Log Kaw used: -16.227 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.917 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8641 Biowin2 (Non-Linear Model) : 0.7891 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3800 (weeks-months) Biowin4 (Primary Survey Model) : 3.4553 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2248 Biowin6 (MITI Non-Linear Model): 0.0309 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3530 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): 9.48E-007 Pa (7.11E-009 mm Hg) Log Koa (Koawin est ): 19.917 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.16 Octanol/air (Koa) model: 2.03E+007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.991 Mackay model : 0.996 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 148.1750 E-12 cm3/molecule-sec Half-Life = 0.072 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.866 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 8356 Log Koc: 3.922 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 = 2.141 (BCF = 138.4) log Kow used: 3.69 (estimated) Volatilization from Water: Henry LC: 1.45E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.613E+014 hours (3.172E+013 days) Half-Life from Model Lake : 8.305E+015 hours (3.46E+014 days) Removal In Wastewater Treatment: Total removal: 18.13 percent Total biodegradation: 0.22 percent Total sludge adsorption: 17.90 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 1.97e-009 1.73 1000 Water 11.3 900 1000 Soil 87.4 1.8e+003 1000 Sediment 1.29 8.1e+003 0 Persistence Time: 1.86e+003 hr
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