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N-(3-Carbamoyl-2-thienyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
c1csc(c1C(=O)N)NC(=O)c2csc3c2CCCC3
InChI=1S/C14H14N2O2S2/c15-12(17)9-5-6-19-14(9)16-13(18)10-7-20-11-4-2-1-3-8(10)11/h5-7H,1-4H2,(H2,15,17)(H,16,18)
OMULVEKXAQMDIF-UHFFFAOYSA-N
CSID:2242745, http://www.chemspider.com/Chemical-Structure.2242745.html (accessed 01:28, Apr 26, 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) = 3.05 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 554.19 (Adapted Stein & Brown method) Melting Pt (deg C): 237.91 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.71E-012 (Modified Grain method) Subcooled liquid VP: 1.14E-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): 28 log Kow used: 3.05 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 64.189 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Thiophenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.22E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.222E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.05 (KowWin est) Log Kaw used: -11.042 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.092 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1313 Biowin2 (Non-Linear Model) : 0.9945 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2639 (weeks-months) Biowin4 (Primary Survey Model) : 3.6795 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0066 Biowin6 (MITI Non-Linear Model): 0.0186 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0696 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): 1.52E-007 Pa (1.14E-009 mm Hg) Log Koa (Koawin est ): 14.092 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 19.7 Octanol/air (Koa) model: 30.3 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 17.6306 E-12 cm3/molecule-sec Half-Life = 0.607 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 7.280 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 384.9 Log Koc: 2.585 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 = 1.648 (BCF = 44.5) log Kow used: 3.05 (estimated) Volatilization from Water: Henry LC: 2.22E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.616E+009 hours (1.924E+008 days) Half-Life from Model Lake : 5.036E+010 hours (2.098E+009 days) Removal In Wastewater Treatment: Total removal: 6.14 percent Total biodegradation: 0.13 percent Total sludge adsorption: 6.01 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 0.00208 14.6 1000 Water 12.7 900 1000 Soil 87 1.8e+003 1000 Sediment 0.323 8.1e+003 0 Persistence Time: 1.78e+003 hr
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