Try beta.chemspider
2-[(4-Morpholinylacetyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
C1CCc2c(sc(c2C(=O)N)NC(=O)CN3CCOCC3)CC1
InChI=1S/C16H23N3O3S/c17-15(21)14-11-4-2-1-3-5-12(11)23-16(14)18-13(20)10-19-6-8-22-9-7-19/h1-10H2,(H2,17,21)(H,18,20)
BHTNEIQFRWKSRZ-UHFFFAOYSA-N
CSID:1676844, http://www.chemspider.com/Chemical-Structure.1676844.html (accessed 23:58, Jul 6, 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) = 1.34 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 571.83 (Adapted Stein & Brown method) Melting Pt (deg C): 246.15 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.59E-012 (Modified Grain method) Subcooled liquid VP: 3.98E-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): 529 log Kow used: 1.34 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.8661e+005 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 : 1.86E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.335E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.34 (KowWin est) Log Kaw used: -14.119 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.459 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5639 Biowin2 (Non-Linear Model) : 0.2894 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9319 (months ) Biowin4 (Primary Survey Model) : 3.3370 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0457 Biowin6 (MITI Non-Linear Model): 0.0104 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.6895 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): 5.31E-008 Pa (3.98E-010 mm Hg) Log Koa (Koawin est ): 15.459 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 56.5 Octanol/air (Koa) model: 706 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 = 323.3466 E-12 cm3/molecule-sec Half-Life = 0.033 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 23.817 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 : 133.6 Log Koc: 2.126 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 = 0.332 (BCF = 2.146) log Kow used: 1.34 (estimated) Volatilization from Water: Henry LC: 1.86E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.782E+012 hours (2.409E+011 days) Half-Life from Model Lake : 6.308E+013 hours (2.628E+012 days) Removal In Wastewater Treatment: Total removal: 1.93 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.84 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 6.63e-006 0.794 1000 Water 37.9 1.44e+003 1000 Soil 62 2.88e+003 1000 Sediment 0.09 1.3e+004 0 Persistence Time: 1.41e+003 hr
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