6-(2-Methyl-2-propanyl)-N-(3-nitrophenyl)-2-[(1-pyrrolidinylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CC(C)(C)C1CCc2c(sc(c2C(=O)Nc3cccc(c3)[N+](=O)[O-])NC(=O)CN4CCCC4)C1
InChI=1S/C25H32N4O4S/c1-25(2,3)16-9-10-19-20(13-16)34-24(27-21(30)15-28-11-4-5-12-28)22(19)23(31)26-17-7-6-8-18(14-17)29(32)33/h6-8,14,16H,4-5,9-13,15H2,1-3H3,(H,26,31)(H,27,30)
GDCXGKDJDKIXFS-UHFFFAOYSA-N
CSID:4339921, http://www.chemspider.com/Chemical-Structure.4339921.html (accessed 15:44, Apr 19, 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) = 5.73 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 706.11 (Adapted Stein & Brown method) Melting Pt (deg C): 308.88 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.53E-017 (Modified Grain method) Subcooled liquid VP: 1.14E-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): 0.004694 log Kow used: 5.73 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 70.625 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Acrylamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.52E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.023E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.73 (KowWin est) Log Kaw used: -12.207 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.937 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2429 Biowin2 (Non-Linear Model) : 0.0071 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.3833 (recalcitrant) Biowin4 (Primary Survey Model) : 3.0096 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4471 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.3179 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-011 Pa (1.14E-013 mm Hg) Log Koa (Koawin est ): 17.937 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.97E+005 Octanol/air (Koa) model: 2.12E+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 = 219.8839 E-12 cm3/molecule-sec Half-Life = 0.049 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.584 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 7.568750 E-17 cm3/molecule-sec Half-Life = 0.151 Days (at 7E11 mol/cm3) Half-Life = 3.634 Hrs 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 : 3.061E+005 Log Koc: 5.486 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 = 3.711 (BCF = 5136) log Kow used: 5.73 (estimated) Volatilization from Water: Henry LC: 1.52E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.48E+010 hours (3.533E+009 days) Half-Life from Model Lake : 9.25E+011 hours (3.854E+010 days) Removal In Wastewater Treatment: Total removal: 90.58 percent Total biodegradation: 0.76 percent Total sludge adsorption: 89.82 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 0.00495 0.884 1000 Water 2.12 4.32e+003 1000 Soil 53.4 8.64e+003 1000 Sediment 44.5 3.89e+004 0 Persistence Time: 8.09e+003 hr
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