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2-[(4-Chloro-2-nitrobenzoyl)amino]-6-propyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CCCC1CCc2c(sc(c2C(=O)N)NC(=O)c3ccc(cc3[N+](=O)[O-])Cl)C1
InChI=1S/C19H20ClN3O4S/c1-2-3-10-4-6-13-15(8-10)28-19(16(13)17(21)24)22-18(25)12-7-5-11(20)9-14(12)23(26)27/h5,7,9-10H,2-4,6,8H2,1H3,(H2,21,24)(H,22,25)
XLUANCUFMVYAGM-UHFFFAOYSA-N
CSID:2138314, http://www.chemspider.com/Chemical-Structure.2138314.html (accessed 07:20, Apr 24, 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) = 4.76 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 639.55 (Adapted Stein & Brown method) Melting Pt (deg C): 277.79 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.1E-014 (Modified Grain method) Subcooled liquid VP: 6.76E-012 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): 0.07803 log Kow used: 4.76 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.25671 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.99E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.845E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.76 (KowWin est) Log Kaw used: -13.090 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.850 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5337 Biowin2 (Non-Linear Model) : 0.1735 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7051 (recalcitrant) Biowin4 (Primary Survey Model) : 3.3062 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3541 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.5523 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): 9.01E-010 Pa (6.76E-012 mm Hg) Log Koa (Koawin est ): 17.850 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.33E+003 Octanol/air (Koa) model: 1.74E+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 = 12.1592 E-12 cm3/molecule-sec Half-Life = 0.880 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 10.556 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 : 6549 Log Koc: 3.816 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 = 2.962 (BCF = 915.7) log Kow used: 4.76 (estimated) Volatilization from Water: Henry LC: 1.99E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.05E+011 hours (2.521E+010 days) Half-Life from Model Lake : 6.6E+012 hours (2.75E+011 days) Removal In Wastewater Treatment: Total removal: 68.67 percent Total biodegradation: 0.61 percent Total sludge adsorption: 68.06 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 0.000775 21.1 1000 Water 3.28 4.32e+003 1000 Soil 87.5 8.64e+003 1000 Sediment 9.23 3.89e+004 0 Persistence Time: 8.93e+003 hr
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