Try beta.chemspider
5-(4-Morpholinyl)-1-[2-(2-thienyl)-4-(3-thienyl)-3,4-dihydro-1,5-benzothiazepin-5(2H)-yl]-1-pentanone
O=C(N2c4c(SC(c1sccc1)CC2c3ccsc3)cccc4)CCCCN5CCOCC5
InChI=1S/C26H30N2O2S3/c29-26(9-3-4-11-27-12-14-30-15-13-27)28-21-6-1-2-7-23(21)33-25(24-8-5-16-32-24)18-22(28)20-10-17-31-19-20/h1-2,5-8,10,16-17,19,22,25H,3-4,9,11-15,18H2
OJLMHQDQMXYNEQ-UHFFFAOYSA-N
CSID:8966792, http://www.chemspider.com/Chemical-Structure.8966792.html (accessed 05:24, Jul 9, 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) = 5.11 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 629.71 (Adapted Stein & Brown method) Melting Pt (deg C): 273.19 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.27E-014 (Modified Grain method) Subcooled liquid VP: 1.23E-011 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): 0.0317 log Kow used: 5.11 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.35929 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 : 3.30E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.699E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.11 (KowWin est) Log Kaw used: -14.870 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.980 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1676 Biowin2 (Non-Linear Model) : 0.0009 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7794 (months ) Biowin4 (Primary Survey Model) : 3.0359 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3693 Biowin6 (MITI Non-Linear Model): 0.0007 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.4481 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): 1.64E-009 Pa (1.23E-011 mm Hg) Log Koa (Koawin est ): 19.980 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.83E+003 Octanol/air (Koa) model: 2.34E+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 = 240.9118 E-12 cm3/molecule-sec Half-Life = 0.044 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.533 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 : 8.654E+005 Log Koc: 5.937 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 = 3.233 (BCF = 1710) log Kow used: 5.11 (estimated) Volatilization from Water: Henry LC: 3.3E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.962E+013 hours (1.651E+012 days) Half-Life from Model Lake : 4.322E+014 hours (1.801E+013 days) Removal In Wastewater Treatment: Total removal: 80.90 percent Total biodegradation: 0.70 percent Total sludge adsorption: 80.20 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 1.72e-005 1.07 1000 Water 5.71 1.44e+003 1000 Soil 72.2 2.88e+003 1000 Sediment 22.1 1.3e+004 0 Persistence Time: 3.64e+003 hr
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