Try beta.chemspider
2-{[(3-Nitrobenzoyl)carbamothioyl]amino}-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
c1cc(cc(c1)[N+](=O)[O-])C(=O)NC(=S)Nc2c(c3c(s2)CCCC3)C(=O)N
InChI=1S/C17H16N4O4S2/c18-14(22)13-11-6-1-2-7-12(11)27-16(13)20-17(26)19-15(23)9-4-3-5-10(8-9)21(24)25/h3-5,8H,1-2,6-7H2,(H2,18,22)(H2,19,20,23,26)
WOPREMWRSFYPAU-UHFFFAOYSA-N
CSID:1716380, http://www.chemspider.com/Chemical-Structure.1716380.html (accessed 05:06, Jun 13, 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) = 3.82 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 676.72 (Adapted Stein & Brown method) Melting Pt (deg C): 295.15 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.86E-016 (Modified Grain method) Subcooled liquid VP: 6.99E-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): 0.6442 log Kow used: 3.82 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.10772 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Thiophenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.39E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.667E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.82 (KowWin est) Log Kaw used: -14.520 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.340 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9897 Biowin2 (Non-Linear Model) : 0.9817 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8234 (months ) Biowin4 (Primary Survey Model) : 3.6350 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3379 Biowin6 (MITI Non-Linear Model): 0.0003 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.9469 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): 9.32E-011 Pa (6.99E-013 mm Hg) Log Koa (Koawin est ): 18.340 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.22E+004 Octanol/air (Koa) model: 5.37E+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 = 212.6237 E-12 cm3/molecule-sec Half-Life = 0.050 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.604 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 : 358.1 Log Koc: 2.554 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 = 2.239 (BCF = 173.3) log Kow used: 3.82 (estimated) Volatilization from Water: Henry LC: 7.39E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.593E+013 hours (6.639E+011 days) Half-Life from Model Lake : 1.738E+014 hours (7.242E+012 days) Removal In Wastewater Treatment: Total removal: 22.57 percent Total biodegradation: 0.26 percent Total sludge adsorption: 22.31 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 0.000946 1.21 1000 Water 8.86 1.44e+003 1000 Soil 89.4 2.88e+003 1000 Sediment 1.7 1.3e+004 0 Persistence Time: 2.83e+003 hr
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