Try beta.chemspider
N-(3-Carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-methyl-1,2,3-thiadiazole-5-carboxamide
Cc1c(snn1)C(=O)Nc2c(c3c(s2)CCCC3)C(=O)N
InChI=1S/C13H14N4O2S2/c1-6-10(21-17-16-6)12(19)15-13-9(11(14)18)7-4-2-3-5-8(7)20-13/h2-5H2,1H3,(H2,14,18)(H,15,19)
ABCKBZRIMHXUBV-UHFFFAOYSA-N
CSID:12260193, http://www.chemspider.com/Chemical-Structure.12260193.html (accessed 21:47, 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) = 1.96 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 603.01 (Adapted Stein & Brown method) Melting Pt (deg C): 260.72 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.63E-013 (Modified Grain method) Subcooled liquid VP: 6.15E-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): 193.3 log Kow used: 1.96 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1068.9 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Thiophenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.46E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.577E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.96 (KowWin est) Log Kaw used: -13.224 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.184 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1784 Biowin2 (Non-Linear Model) : 0.9961 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1537 (months ) Biowin4 (Primary Survey Model) : 3.5879 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0242 Biowin6 (MITI Non-Linear Model): 0.0112 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1550 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): 8.2E-009 Pa (6.15E-011 mm Hg) Log Koa (Koawin est ): 15.184 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 366 Octanol/air (Koa) model: 375 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 = 175.4359 E-12 cm3/molecule-sec Half-Life = 0.061 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.732 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 : 68.97 Log Koc: 1.839 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 = 0.807 (BCF = 6.407) log Kow used: 1.96 (estimated) Volatilization from Water: Henry LC: 1.46E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.2E+011 hours (3E+010 days) Half-Life from Model Lake : 7.855E+012 hours (3.273E+011 days) Removal In Wastewater Treatment: Total removal: 2.21 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.12 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 0.000275 1.46 1000 Water 24.1 1.44e+003 1000 Soil 75.9 2.88e+003 1000 Sediment 0.0907 1.3e+004 0 Persistence Time: 1.85e+003 hr
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