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N-[3-(1-Azepanyl)propyl]-5-methyl-4-oxo-4,5-dihydrothieno[3,2-c]quinoline-2-carboxamide
Cn1c2ccccc2c3c(c1=O)cc(s3)C(=O)NCCCN4CCCCCC4
InChI=1S/C22H27N3O2S/c1-24-18-10-5-4-9-16(18)20-17(22(24)27)15-19(28-20)21(26)23-11-8-14-25-12-6-2-3-7-13-25/h4-5,9-10,15H,2-3,6-8,11-14H2,1H3,(H,23,26)
NVFMMXVDSJFVNO-UHFFFAOYSA-N
CSID:20259639, http://www.chemspider.com/Chemical-Structure.20259639.html (accessed 12:38, Apr 25, 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) = 2.20 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 624.89 (Adapted Stein & Brown method) Melting Pt (deg C): 270.94 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.24E-014 (Modified Grain method) Subcooled liquid VP: 1.64E-011 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): 3.265 log Kow used: 2.20 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 56.361 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Thiophenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.12E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.191E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.20 (KowWin est) Log Kaw used: -12.479 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.679 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7733 Biowin2 (Non-Linear Model) : 0.6279 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9574 (months ) Biowin4 (Primary Survey Model) : 3.3970 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0060 Biowin6 (MITI Non-Linear Model): 0.0091 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.5734 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): 2.19E-009 Pa (1.64E-011 mm Hg) Log Koa (Koawin est ): 14.679 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.37E+003 Octanol/air (Koa) model: 117 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 125.9650 E-12 cm3/molecule-sec Half-Life = 0.085 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.019 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.208E+004 Log Koc: 4.082 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 = 0.993 (BCF = 9.835) log Kow used: 2.20 (estimated) Volatilization from Water: Henry LC: 8.12E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.438E+011 hours (5.99E+009 days) Half-Life from Model Lake : 1.568E+012 hours (6.535E+010 days) Removal In Wastewater Treatment: Total removal: 2.48 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.38 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 0.00504 2.04 1000 Water 19.6 1.44e+003 1000 Soil 80.3 2.88e+003 1000 Sediment 0.101 1.3e+004 0 Persistence Time: 2e+003 hr
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