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N-[2-(Cyclopentylamino)-1-(5-methyl-2-furyl)-2-oxoethyl]-2-[5-(5-methyl-2-furyl)-2H-tetrazol-2-yl]-N-(tetrahydro-2-furanylmethyl)acetamide
Cc1ccc(o1)c2nnn(n2)CC(=O)N(CC3CCCO3)C(c4ccc(o4)C)C(=O)NC5CCCC5
InChI=1S/C25H32N6O5/c1-16-9-11-20(35-16)23(25(33)26-18-6-3-4-7-18)30(14-19-8-5-13-34-19)22(32)15-31-28-24(27-29-31)21-12-10-17(2)36-21/h9-12,18-19,23H,3-8,13-15H2,1-2H3,(H,26,33)
HPKHKRREHBGTFO-UHFFFAOYSA-N
CSID:2426028, http://www.chemspider.com/Chemical-Structure.2426028.html (accessed 20:53, Jun 11, 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) = 3.72 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 689.15 (Adapted Stein & Brown method) Melting Pt (deg C): 300.96 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.7E-016 (Modified Grain method) Subcooled liquid VP: 3.26E-013 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): 0.4993 log Kow used: 3.72 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 10301 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.58E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.533E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.72 (KowWin est) Log Kaw used: -16.190 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.910 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6934 Biowin2 (Non-Linear Model) : 0.2819 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8350 (months ) Biowin4 (Primary Survey Model) : 3.3954 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1426 Biowin6 (MITI Non-Linear Model): 0.0015 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.3583 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): 4.35E-011 Pa (3.26E-013 mm Hg) Log Koa (Koawin est ): 19.910 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.9E+004 Octanol/air (Koa) model: 2E+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 = 262.8881 E-12 cm3/molecule-sec Half-Life = 0.041 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 29.294 Min 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 : 8.885E+005 Log Koc: 5.949 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 = 2.166 (BCF = 146.5) log Kow used: 3.72 (estimated) Volatilization from Water: Henry LC: 1.58E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.257E+014 hours (3.441E+013 days) Half-Life from Model Lake : 9.008E+015 hours (3.753E+014 days) Removal In Wastewater Treatment: Total removal: 19.08 percent Total biodegradation: 0.23 percent Total sludge adsorption: 18.85 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 4.66e-005 0.977 1000 Water 8.86 1.44e+003 1000 Soil 89.8 2.88e+003 1000 Sediment 1.33 1.3e+004 0 Persistence Time: 2.87e+003 hr
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