Try beta.chemspider
N-(1-Phenyl-2,3-dihydro-1H-pyrrolo[2,3-b]quinolin-4-yl)-2-(1-piperidinyl)acetamide
c1ccc(cc1)N2CCc3c2nc4ccccc4c3NC(=O)CN5CCCCC5
InChI=1S/C24H26N4O/c29-22(17-27-14-7-2-8-15-27)26-23-19-11-5-6-12-21(19)25-24-20(23)13-16-28(24)18-9-3-1-4-10-18/h1,3-6,9-12H,2,7-8,13-17H2,(H,25,26,29)
AWRKIIVJEZHVHI-UHFFFAOYSA-N
CSID:937067, http://www.chemspider.com/Chemical-Structure.937067.html (accessed 10:25, Apr 30, 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) = 5.14 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 588.64 (Adapted Stein & Brown method) Melting Pt (deg C): 254.00 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.66E-013 (Modified Grain method) Subcooled liquid VP: 1.46E-010 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): 0.1524 log Kow used: 5.14 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 219.76 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.56E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.555E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.14 (KowWin est) Log Kaw used: -15.195 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.335 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5459 Biowin2 (Non-Linear Model) : 0.1349 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7284 (recalcitrant) Biowin4 (Primary Survey Model) : 2.8559 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2947 Biowin6 (MITI Non-Linear Model): 0.0013 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.3381 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): 1.95E-008 Pa (1.46E-010 mm Hg) Log Koa (Koawin est ): 20.335 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 154 Octanol/air (Koa) model: 5.31E+007 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 = 452.2496 E-12 cm3/molecule-sec Half-Life = 0.024 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 17.028 Min 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 : 1.374E+006 Log Koc: 6.138 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 = 3.255 (BCF = 1799) log Kow used: 5.14 (estimated) Volatilization from Water: Henry LC: 1.56E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.378E+013 hours (3.074E+012 days) Half-Life from Model Lake : 8.049E+014 hours (3.354E+013 days) Removal In Wastewater Treatment: Total removal: 81.68 percent Total biodegradation: 0.70 percent Total sludge adsorption: 80.97 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 2.27e-007 0.568 1000 Water 2.66 4.32e+003 1000 Soil 79.8 8.64e+003 1000 Sediment 17.5 3.89e+004 0 Persistence Time: 9.86e+003 hr
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