- 1 of 1 defined stereocentres
2-[5-Amino-2-(3-methylphenyl)-6-oxo-1(6H)-pyrimidinyl]-N-[(2S)-5-[(diaminomethylene)amino]-1-oxo-1-(1,3-thiazol-2-yl)-2-pentanyl]acetamide
CC1C=C(C=CC=1)C1=NC=C(N)C(=O)N1CC(=O)N[C@@H](CCCN=C(N)N)C(=O)C1=NC=CS1
InChI=1S/C22H26N8O3S/c1-13-4-2-5-14(10-13)19-28-11-15(23)21(33)30(19)12-17(31)29-16(6-3-7-27-22(24)25)18(32)20-26-8-9-34-20/h2,4-5,8-11,16H,3,6-7,12,23H2,1H3,(H,29,31)(H4,24,25,27)/t16-/m0/s1
WNJLVFWJWNGWKN-INIZCTEOSA-N
CSID:5257030, http://www.chemspider.com/Chemical-Structure.5257030.html (accessed 20:35, Apr 19, 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) = 1.06 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 750.65 (Adapted Stein & Brown method) Melting Pt (deg C): 329.68 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.57E-018 (Modified Grain method) Subcooled liquid VP: 7.21E-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): 114.1 log Kow used: 1.06 (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 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.62E-029 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.430E-020 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.06 (KowWin est) Log Kaw used: -27.179 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 28.239 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1534 Biowin2 (Non-Linear Model) : 0.9412 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9515 (months ) Biowin4 (Primary Survey Model) : 3.5149 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0753 Biowin6 (MITI Non-Linear Model): 0.0016 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.5940 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): 9.61E-013 Pa (7.21E-015 mm Hg) Log Koa (Koawin est ): 28.239 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.12E+006 Octanol/air (Koa) model: 4.26E+015 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 = 124.3280 E-12 cm3/molecule-sec Half-Life = 0.086 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.032 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.175000 E-17 cm3/molecule-sec Half-Life = 6.549 Days (at 7E11 mol/cm3) 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 : 4.489E+005 Log Koc: 5.652 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 = -0.720 (BCF = 0.1905) log Kow used: 1.06 (estimated) Volatilization from Water: Henry LC: 1.62E-029 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.939E+025 hours (3.308E+024 days) Half-Life from Model Lake : 8.661E+026 hours (3.609E+025 days) Removal In Wastewater Treatment: Total removal: 1.89 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.80 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 5.76e-014 2.04 1000 Water 42.5 1.44e+003 1000 Soil 57.4 2.88e+003 1000 Sediment 0.0921 1.3e+004 0 Persistence Time: 1.3e+003 hr
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