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N-[2-(Cyclopentylamino)-2-oxo-1-(4-pyridinyl)ethyl]-2-[5-(5-methyl-2-furyl)-2H-tetrazol-2-yl]-N-(3-methylphenyl)acetamide
Cc1cccc(c1)N(C(c2ccncc2)C(=O)NC3CCCC3)C(=O)Cn4nc(nn4)c5ccc(o5)C
InChI=1S/C27H29N7O3/c1-18-6-5-9-22(16-18)34(24(35)17-33-31-26(30-32-33)23-11-10-19(2)37-23)25(20-12-14-28-15-13-20)27(36)29-21-7-3-4-8-21/h5-6,9-16,21,25H,3-4,7-8,17H2,1-2H3,(H,29,36)
OTOXDUREGFLAHO-UHFFFAOYSA-N
CSID:2431663, http://www.chemspider.com/Chemical-Structure.2431663.html (accessed 22:34, May 10, 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) = 4.05 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 722.04 (Adapted Stein & Brown method) Melting Pt (deg C): 316.32 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.26E-017 (Modified Grain method) Subcooled liquid VP: 4.27E-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): 4.965 log Kow used: 4.05 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 6318.4 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.19E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.992E-018 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.05 (KowWin est) Log Kaw used: -15.885 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.935 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8848 Biowin2 (Non-Linear Model) : 0.6928 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6229 (recalcitrant) Biowin4 (Primary Survey Model) : 3.3820 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2582 Biowin6 (MITI Non-Linear Model): 0.0007 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.7380 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): 5.69E-012 Pa (4.27E-014 mm Hg) Log Koa (Koawin est ): 19.935 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.27E+005 Octanol/air (Koa) model: 2.11E+007 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 = 143.4722 E-12 cm3/molecule-sec Half-Life = 0.075 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.895 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 : 6.839E+006 Log Koc: 6.835 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 = 2.421 (BCF = 263.8) log Kow used: 4.05 (estimated) Volatilization from Water: Henry LC: 3.19E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.102E+014 hours (1.709E+013 days) Half-Life from Model Lake : 4.475E+015 hours (1.865E+014 days) Removal In Wastewater Treatment: Total removal: 32.40 percent Total biodegradation: 0.34 percent Total sludge adsorption: 32.06 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 0.000275 1.79 1000 Water 4.04 4.32e+003 1000 Soil 94 8.64e+003 1000 Sediment 1.98 3.89e+004 0 Persistence Time: 8.06e+003 hr
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