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3-[(1-Methyl-5-{[1-methyl-5-(propylcarbamoyl)-1H-pyrrol-3-yl]carbamoyl}-1H-pyrrol-3-yl)amino]-3-oxopropyl methanesulfonate
CCCNC(=O)c1cc(cn1C)NC(=O)c2cc(cn2C)NC(=O)CCOS(=O)(=O)C
InChI=1S/C19H27N5O6S/c1-5-7-20-18(26)15-10-14(12-23(15)2)22-19(27)16-9-13(11-24(16)3)21-17(25)6-8-30-31(4,28)29/h9-12H,5-8H2,1-4H3,(H,20,26)(H,21,25)(H,22,27)
OGSZGJBJQIGPFD-UHFFFAOYSA-N
CSID:117257, http://www.chemspider.com/Chemical-Structure.117257.html (accessed 18:15, 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) = 1.15 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 762.64 (Adapted Stein & Brown method) Melting Pt (deg C): 335.28 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.03E-018 (Modified Grain method) Subcooled liquid VP: 3.41E-015 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): 147 log Kow used: 1.15 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2263.1 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.31E-025 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.181E-021 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.15 (KowWin est) Log Kaw used: -22.869 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 24.019 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1621 Biowin2 (Non-Linear Model) : 0.9905 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0343 (months ) Biowin4 (Primary Survey Model) : 3.8097 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0250 Biowin6 (MITI Non-Linear Model): 0.0036 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.4636 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): 4.55E-013 Pa (3.41E-015 mm Hg) Log Koa (Koawin est ): 24.019 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.6E+006 Octanol/air (Koa) model: 2.56E+011 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 = 215.3457 E-12 cm3/molecule-sec Half-Life = 0.050 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.596 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! 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 : 2084 Log Koc: 3.319 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 = 0.187 (BCF = 1.538) log Kow used: 1.15 (estimated) Volatilization from Water: Henry LC: 3.31E-025 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.767E+021 hours (1.57E+020 days) Half-Life from Model Lake : 4.109E+022 hours (1.712E+021 days) Removal In Wastewater Treatment: Total removal: 1.90 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.81 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 2.53e-009 1.19 1000 Water 41.2 1.44e+003 1000 Soil 58.7 2.88e+003 1000 Sediment 0.0914 1.3e+004 0 Persistence Time: 1.33e+003 hr
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