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N-{[4-(Ethoxycarbonyl)phenyl]carbamoyl}seryl-N-{4-[(diaminomethylene)amino]benzyl}glycinamide
O=C(Nc1ccc(cc1)C(=O)OCC)NC(C(=O)NCC(=O)NCc2ccc(/N=C(\N)N)cc2)CO
InChI=1S/C23H29N7O6/c1-2-36-21(34)15-5-9-17(10-6-15)29-23(35)30-18(13-31)20(33)27-12-19(32)26-11-14-3-7-16(8-4-14)28-22(24)25/h3-10,18,31H,2,11-13H2,1H3,(H,26,32)(H,27,33)(H4,24,25,28)(H2,29,30,35)
MKGXKOZAWOJBKP-UHFFFAOYSA-N
CSID:8349949, http://www.chemspider.com/Chemical-Structure.8349949.html (accessed 16:42, May 17, 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) = 0.42 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 824.79 (Adapted Stein & Brown method) Melting Pt (deg C): 349.84 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.48E-024 (Modified Grain method) Subcooled liquid VP: 7.6E-021 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): 313.9 log Kow used: 0.42 (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 Esters Neutral Organics Ureas(substituted) Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.57E-036 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.099E-027 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.42 (KowWin est) Log Kaw used: -34.193 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 34.613 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2629 Biowin2 (Non-Linear Model) : 0.9985 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2870 (weeks-months) Biowin4 (Primary Survey Model) : 3.8963 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0922 Biowin6 (MITI Non-Linear Model): 0.0097 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9333 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): 1.01E-018 Pa (7.6E-021 mm Hg) Log Koa (Koawin est ): 34.613 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.96E+012 Octanol/air (Koa) model: 1.01E+022 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 = 101.6946 E-12 cm3/molecule-sec Half-Life = 0.105 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.262 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 : 1008 Log Koc: 3.003 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.183E-002 L/mol-sec Kb Half-Life at pH 8: 1.856 years Kb Half-Life at pH 7: 18.565 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: 0.42 (estimated) Volatilization from Water: Henry LC: 1.57E-036 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.335E+032 hours (3.473E+031 days) Half-Life from Model Lake : 9.093E+033 hours (3.789E+032 days) Removal In Wastewater Treatment: Total removal: 1.86 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 8.01e-015 2.52 1000 Water 44.7 900 1000 Soil 55.2 1.8e+003 1000 Sediment 0.0881 8.1e+003 0 Persistence Time: 996 hr
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