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N-Cyclopentyl-N~2~-[2-(3,4-dimethoxyphenyl)ethyl]-N~2~-{[5-(5-methyl-2-furyl)-2H-tetrazol-2-yl]acetyl}glycinamide
Cc1ccc(o1)c2nnn(n2)CC(=O)N(CCc3ccc(c(c3)OC)OC)CC(=O)NC4CCCC4
InChI=1S/C25H32N6O5/c1-17-8-10-21(36-17)25-27-29-31(28-25)16-24(33)30(15-23(32)26-19-6-4-5-7-19)13-12-18-9-11-20(34-2)22(14-18)35-3/h8-11,14,19H,4-7,12-13,15-16H2,1-3H3,(H,26,32)
FSVVJEUDKSSGEU-UHFFFAOYSA-N
CSID:2430900, http://www.chemspider.com/Chemical-Structure.2430900.html (accessed 00:55, Jun 1, 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) = 2.74 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 698.36 (Adapted Stein & Brown method) Melting Pt (deg C): 305.25 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.35E-016 (Modified Grain method) Subcooled liquid VP: 1.85E-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): 3.425 log Kow used: 2.74 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 351.47 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.37E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.575E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.74 (KowWin est) Log Kaw used: -15.748 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.488 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.3046 Biowin2 (Non-Linear Model) : 0.9991 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7275 (recalcitrant) Biowin4 (Primary Survey Model) : 3.5593 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1458 Biowin6 (MITI Non-Linear Model): 0.0114 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.4361 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): 2.47E-011 Pa (1.85E-013 mm Hg) Log Koa (Koawin est ): 18.488 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.22E+005 Octanol/air (Koa) model: 7.55E+005 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 = 175.6896 E-12 cm3/molecule-sec Half-Life = 0.061 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.731 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 : 8.312E+005 Log Koc: 5.920 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 = 1.412 (BCF = 25.82) log Kow used: 2.74 (estimated) Volatilization from Water: Henry LC: 4.37E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.986E+014 hours (1.244E+013 days) Half-Life from Model Lake : 3.257E+015 hours (1.357E+014 days) Removal In Wastewater Treatment: Total removal: 4.00 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.89 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 0.000119 1.46 1000 Water 9.07 4.32e+003 1000 Soil 90.8 8.64e+003 1000 Sediment 0.136 3.89e+004 0 Persistence Time: 5.6e+003 hr
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