Try beta.chemspider
3-Amino-N-(2-phenylethyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]thieno[3,2-e]pyridine-2-carboxamide
c1ccc(cc1)CCNC(=O)c2c(c3cc4c(nc3s2)CCCCC4)N
InChI=1S/C21H23N3OS/c22-18-16-13-15-9-5-2-6-10-17(15)24-21(16)26-19(18)20(25)23-12-11-14-7-3-1-4-8-14/h1,3-4,7-8,13H,2,5-6,9-12,22H2,(H,23,25)
XPJJCSTTZVLKTC-UHFFFAOYSA-N
CSID:1058503, http://www.chemspider.com/Chemical-Structure.1058503.html (accessed 01:44, Apr 29, 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) = 4.91 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 591.80 (Adapted Stein & Brown method) Melting Pt (deg C): 255.48 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.7E-013 (Modified Grain method) Subcooled liquid VP: 1.21E-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): 0.3191 log Kow used: 4.91 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 35.994 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aromatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.61E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.576E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.91 (KowWin est) Log Kaw used: -15.182 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.092 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8420 Biowin2 (Non-Linear Model) : 0.8941 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9998 (months ) Biowin4 (Primary Survey Model) : 3.2168 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4155 Biowin6 (MITI Non-Linear Model): 0.0010 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0634 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): 1.61E-008 Pa (1.21E-010 mm Hg) Log Koa (Koawin est ): 20.092 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 186 Octanol/air (Koa) model: 3.03E+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 = 222.7408 E-12 cm3/molecule-sec Half-Life = 0.048 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.576 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 : 1.156E+006 Log Koc: 6.063 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 = 3.082 (BCF = 1207) log Kow used: 4.91 (estimated) Volatilization from Water: Henry LC: 1.61E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.952E+013 hours (2.897E+012 days) Half-Life from Model Lake : 7.584E+014 hours (3.16E+013 days) Removal In Wastewater Treatment: Total removal: 74.65 percent Total biodegradation: 0.66 percent Total sludge adsorption: 73.99 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 8.25e-007 1.15 1000 Water 6.49 1.44e+003 1000 Soil 77.2 2.88e+003 1000 Sediment 16.3 1.3e+004 0 Persistence Time: 3.4e+003 hr
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