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4-Amino-N~5~-[1-(cyclopentylamino)-1-oxo-2-pentanyl]-N~5~-(4-methoxybenzyl)-1,2-thiazole-3,5-dicarboxamide
CCCC(C(=O)NC1CCCC1)N(Cc2ccc(cc2)OC)C(=O)c3c(c(ns3)C(=O)N)N
InChI=1S/C23H31N5O4S/c1-3-6-17(22(30)26-15-7-4-5-8-15)28(13-14-9-11-16(32-2)12-10-14)23(31)20-18(24)19(21(25)29)27-33-20/h9-12,15,17H,3-8,13,24H2,1-2H3,(H2,25,29)(H,26,30)
TWWIDNZFVMYJSQ-UHFFFAOYSA-N
CSID:2431178, http://www.chemspider.com/Chemical-Structure.2431178.html (accessed 07:01, Jun 5, 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) = 1.64 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 747.79 (Adapted Stein & Brown method) Melting Pt (deg C): 328.35 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.19E-018 (Modified Grain method) Subcooled liquid VP: 8.62E-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): 42.19 log Kow used: 1.64 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1607.8 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aromatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.99E-024 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.712E-020 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.64 (KowWin est) Log Kaw used: -22.090 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 23.730 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0507 Biowin2 (Non-Linear Model) : 0.9910 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7969 (months ) Biowin4 (Primary Survey Model) : 3.7495 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1619 Biowin6 (MITI Non-Linear Model): 0.0016 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.0700 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): 1.15E-012 Pa (8.62E-015 mm Hg) Log Koa (Koawin est ): 23.730 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.61E+006 Octanol/air (Koa) model: 1.32E+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 = 79.2107 E-12 cm3/molecule-sec Half-Life = 0.135 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.620 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 : 2235 Log Koc: 3.349 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 = 0.561 (BCF = 3.638) log Kow used: 1.64 (estimated) Volatilization from Water: Henry LC: 1.99E-024 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.403E+020 hours (2.668E+019 days) Half-Life from Model Lake : 6.985E+021 hours (2.91E+020 days) Removal In Wastewater Treatment: Total removal: 2.02 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.93 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 4.83e-009 3.24 1000 Water 31.4 1.44e+003 1000 Soil 68.5 2.88e+003 1000 Sediment 0.0883 1.3e+004 0 Persistence Time: 1.59e+003 hr
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