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N-{3-[3-Pyridinyl(1-pyrrolidinyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl}acetamide
CC(=O)Nc1c(c2c(s1)CCCC2)C(c3cccnc3)N4CCCC4
InChI=1S/C20H25N3OS/c1-14(24)22-20-18(16-8-2-3-9-17(16)25-20)19(23-11-4-5-12-23)15-7-6-10-21-13-15/h6-7,10,13,19H,2-5,8-9,11-12H2,1H3,(H,22,24)
BIYGJTHCMFLRFT-UHFFFAOYSA-N
CSID:2549378, http://www.chemspider.com/Chemical-Structure.2549378.html (accessed 03:32, Jun 16, 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) = 3.95 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 526.11 (Adapted Stein & Brown method) Melting Pt (deg C): 224.79 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.31E-011 (Modified Grain method) Subcooled liquid VP: 5.96E-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): 48.16 log Kow used: 3.95 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 809.45 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 : 1.43E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.186E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.95 (KowWin est) Log Kaw used: -14.233 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.183 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5380 Biowin2 (Non-Linear Model) : 0.1136 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7407 (recalcitrant) Biowin4 (Primary Survey Model) : 3.0965 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3067 Biowin6 (MITI Non-Linear Model): 0.0020 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.5574 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): 7.95E-007 Pa (5.96E-009 mm Hg) Log Koa (Koawin est ): 18.183 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.78 Octanol/air (Koa) model: 3.74E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.993 Mackay model : 0.997 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 304.7520 E-12 cm3/molecule-sec Half-Life = 0.035 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 25.270 Min Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.477E+005 Log Koc: 5.169 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 = 2.344 (BCF = 220.8) log Kow used: 3.95 (estimated) Volatilization from Water: Henry LC: 1.43E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.72E+012 hours (3.217E+011 days) Half-Life from Model Lake : 8.421E+013 hours (3.509E+012 days) Removal In Wastewater Treatment: Total removal: 27.83 percent Total biodegradation: 0.30 percent Total sludge adsorption: 27.53 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 5.36e-008 0.842 1000 Water 4.1 4.32e+003 1000 Soil 94.4 8.64e+003 1000 Sediment 1.54 3.89e+004 0 Persistence Time: 8.07e+003 hr
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