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3-Amino-N,N-diphenyl-6,7-dihydro-5H-cyclopenta[b]thieno[3,2-e]pyridine-2-carboxamide
c1ccc(cc1)N(c2ccccc2)C(=O)c3c(c4cc5c(nc4s3)CCC5)N
InChI=1S/C23H19N3OS/c24-20-18-14-15-8-7-13-19(15)25-22(18)28-21(20)23(27)26(16-9-3-1-4-10-16)17-11-5-2-6-12-17/h1-6,9-12,14H,7-8,13,24H2
MZMWFAUTSVBEBH-UHFFFAOYSA-N
CSID:882624, http://www.chemspider.com/Chemical-Structure.882624.html (accessed 07:56, May 22, 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) = 4.30 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 586.90 (Adapted Stein & Brown method) Melting Pt (deg C): 253.19 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.29E-013 (Modified Grain method) Subcooled liquid VP: 1.62E-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): 0.7996 log Kow used: 4.30 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 10.809 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aromatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.10E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.356E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.30 (KowWin est) Log Kaw used: -14.347 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.647 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9059 Biowin2 (Non-Linear Model) : 0.9557 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0525 (months ) Biowin4 (Primary Survey Model) : 3.2613 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4670 Biowin6 (MITI Non-Linear Model): 0.0005 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9866 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): 2.16E-008 Pa (1.62E-010 mm Hg) Log Koa (Koawin est ): 18.647 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 139 Octanol/air (Koa) model: 1.09E+006 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 = 227.2079 E-12 cm3/molecule-sec Half-Life = 0.047 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.565 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 : 8.744E+005 Log Koc: 5.942 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 = 2.612 (BCF = 408.8) log Kow used: 4.30 (estimated) Volatilization from Water: Henry LC: 1.1E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.045E+013 hours (4.354E+011 days) Half-Life from Model Lake : 1.14E+014 hours (4.75E+012 days) Removal In Wastewater Treatment: Total removal: 45.27 percent Total biodegradation: 0.44 percent Total sludge adsorption: 44.83 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 4.7e-006 1.13 1000 Water 8.06 1.44e+003 1000 Soil 87 2.88e+003 1000 Sediment 4.98 1.3e+004 0 Persistence Time: 3.01e+003 hr
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