Try beta.chemspider
- 1 of 1 defined stereocentres
N-[(3S)-1-{[3-(Diaminomethylene)-6-oxo-1,4-cyclohexadien-1-yl]methyl}-2-oxo-3-pyrrolidinyl]-5-(3-pyridinyl)-2-thiophenesulfonamide
O=S(=O)(c2sc(c1cnccc1)cc2)N[C@@H]4C(=O)N(CC\3=C\C(=C(/N)N)\C=C/C/3=O)CC4
InChI=1S/C21H21N5O4S2/c22-20(23)13-3-4-17(27)15(10-13)12-26-9-7-16(21(26)28)25-32(29,30)19-6-5-18(31-19)14-2-1-8-24-11-14/h1-6,8,10-11,16,25H,7,9,12,22-23H2/t16-/m0/s1
KDLKSVHRMJHJGV-INIZCTEOSA-N
CSID:8110093, http://www.chemspider.com/Chemical-Structure.8110093.html (accessed 07:07, Apr 25, 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) = -1.03 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 717.90 (Adapted Stein & Brown method) Melting Pt (deg C): 314.39 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.09E-017 (Modified Grain method) Subcooled liquid VP: 5.52E-014 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): 407.5 log Kow used: -1.03 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1e+006 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Vinyl/Allyl Ketones Thiophenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.17E-024 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.705E-020 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -1.03 (KowWin est) Log Kaw used: -22.320 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.290 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8931 Biowin2 (Non-Linear Model) : 0.2958 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9151 (months ) Biowin4 (Primary Survey Model) : 3.4184 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2441 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0958 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): 7.36E-012 Pa (5.52E-014 mm Hg) Log Koa (Koawin est ): 21.290 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.08E+005 Octanol/air (Koa) model: 4.79E+008 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 = 117.0787 E-12 cm3/molecule-sec Half-Life = 0.091 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.096 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 5.440000 E-17 cm3/molecule-sec Half-Life = 0.211 Days (at 7E11 mol/cm3) Half-Life = 5.056 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 : 1.406E+005 Log Koc: 5.148 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 = 0.500 (BCF = 3.162) log Kow used: -1.03 (estimated) Volatilization from Water: Henry LC: 1.17E-024 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.087E+021 hours (4.528E+019 days) Half-Life from Model Lake : 1.185E+022 hours (4.939E+020 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.75 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 5.45e-010 1.53 1000 Water 49.4 1.44e+003 1000 Soil 50.5 2.88e+003 1000 Sediment 0.0961 1.3e+004 0 Persistence Time: 1.17e+003 hr
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