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N-Cycloheptyl-2-[(4-oxo-3,4,5,6,7,8-hexahydro[1]benzothieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
C1CCCC(CC1)NC(=O)CSc2[nH]c(=O)c3c4c(sc3n2)CCCC4
InChI=1S/C19H25N3O2S2/c23-15(20-12-7-3-1-2-4-8-12)11-25-19-21-17(24)16-13-9-5-6-10-14(13)26-18(16)22-19/h12H,1-11H2,(H,20,23)(H,21,22,24)
LEDZIBSFXUIKFF-UHFFFAOYSA-N
CSID:3236410, http://www.chemspider.com/Chemical-Structure.3236410.html (accessed 23:46, Jun 15, 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) = 4.98 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 706.57 (Adapted Stein & Brown method) Melting Pt (deg C): 309.09 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.27E-017 (Modified Grain method) Subcooled liquid VP: 1.11E-013 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): 0.1945 log Kow used: 4.98 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 325.02 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Thiophenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.56E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.926E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.98 (KowWin est) Log Kaw used: -12.980 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.960 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0908 Biowin2 (Non-Linear Model) : 0.9818 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0758 (months ) Biowin4 (Primary Survey Model) : 3.5566 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0912 Biowin6 (MITI Non-Linear Model): 0.0063 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.4379 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): 1.48E-011 Pa (1.11E-013 mm Hg) Log Koa (Koawin est ): 17.960 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.03E+005 Octanol/air (Koa) model: 2.24E+005 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 = 60.3554 E-12 cm3/molecule-sec Half-Life = 0.177 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.127 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 : 2.634E+004 Log Koc: 4.421 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 = 3.131 (BCF = 1353) log Kow used: 4.98 (estimated) Volatilization from Water: Henry LC: 2.56E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.526E+011 hours (1.886E+010 days) Half-Life from Model Lake : 4.937E+012 hours (2.057E+011 days) Removal In Wastewater Treatment: Total removal: 77.06 percent Total biodegradation: 0.67 percent Total sludge adsorption: 76.38 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 0.0512 4.25 1000 Water 7.89 1.44e+003 1000 Soil 69 2.88e+003 1000 Sediment 23.1 1.3e+004 0 Persistence Time: 2.57e+003 hr
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