Try beta.chemspider
N-{3-[(Methoxycarbonyl)carbamoyl]-4,5-dimethyl-2-thienyl}-1-(2-thienylsulfonyl)prolinamide
Cc1c(sc(c1C(=O)NC(=O)OC)NC(=O)C2CCCN2S(=O)(=O)c3cccs3)C
InChI=1S/C18H21N3O6S3/c1-10-11(2)29-17(14(10)16(23)20-18(24)27-3)19-15(22)12-6-4-8-21(12)30(25,26)13-7-5-9-28-13/h5,7,9,12H,4,6,8H2,1-3H3,(H,19,22)(H,20,23,24)
ZTMGGURVNHGIHR-UHFFFAOYSA-N
CSID:20747615, http://www.chemspider.com/Chemical-Structure.20747615.html (accessed 04:39, Jun 1, 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) = 2.19 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 738.32 (Adapted Stein & Brown method) Melting Pt (deg C): 323.92 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.56E-018 (Modified Grain method) Subcooled liquid VP: 1.55E-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): 14.8 log Kow used: 2.19 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 17.315 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Thiophenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.10E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.750E-019 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.19 (KowWin est) Log Kaw used: -15.537 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.727 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8425 Biowin2 (Non-Linear Model) : 0.5394 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9532 (months ) Biowin4 (Primary Survey Model) : 3.2358 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3845 Biowin6 (MITI Non-Linear Model): 0.0002 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1618 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): 2.07E-012 Pa (1.55E-014 mm Hg) Log Koa (Koawin est ): 17.727 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.45E+006 Octanol/air (Koa) model: 1.31E+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 = 203.9645 E-12 cm3/molecule-sec Half-Life = 0.052 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.629 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 : 1556 Log Koc: 3.192 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 5.658E-001 L/mol-sec Kb Half-Life at pH 8: 14.177 days Kb Half-Life at pH 7: 141.769 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.983 (BCF = 9.607) log Kow used: 2.19 (estimated) Volatilization from Water: Henry LC: 7.1E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.791E+014 hours (7.461E+012 days) Half-Life from Model Lake : 1.953E+015 hours (8.14E+013 days) Removal In Wastewater Treatment: Total removal: 2.46 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.37 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 0.00611 1.26 1000 Water 20.1 1.44e+003 1000 Soil 79.8 2.88e+003 1000 Sediment 0.102 1.3e+004 0 Persistence Time: 1.91e+003 hr
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