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N-[2-(1-Cyclohexen-1-yl)ethyl]-2-[5-(2-methylphenyl)-2H-tetrazol-2-yl]acetamide
O=C(NCCC/1=C/CCCC\1)Cn2nc(nn2)c3ccccc3C
InChI=1S/C18H23N5O/c1-14-7-5-6-10-16(14)18-20-22-23(21-18)13-17(24)19-12-11-15-8-3-2-4-9-15/h5-8,10H,2-4,9,11-13H2,1H3,(H,19,24)
RFMCDTDBJBOZMM-UHFFFAOYSA-N
CSID:5950664, http://www.chemspider.com/Chemical-Structure.5950664.html (accessed 18:04, Apr 24, 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) = 3.53 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 524.67 (Adapted Stein & Brown method) Melting Pt (deg C): 224.12 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.78E-011 (Modified Grain method) Subcooled liquid VP: 6.49E-009 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): 8.334 log Kow used: 3.53 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 649.44 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.23E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.456E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.53 (KowWin est) Log Kaw used: -10.299 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.829 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8574 Biowin2 (Non-Linear Model) : 0.8397 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3510 (weeks-months) Biowin4 (Primary Survey Model) : 3.5151 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1783 Biowin6 (MITI Non-Linear Model): 0.0506 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9609 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): 8.65E-007 Pa (6.49E-009 mm Hg) Log Koa (Koawin est ): 13.829 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.47 Octanol/air (Koa) model: 16.6 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.992 Mackay model : 0.996 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 108.5453 E-12 cm3/molecule-sec Half-Life = 0.099 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.182 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 43.000000 E-17 cm3/molecule-sec Half-Life = 0.027 Days (at 7E11 mol/cm3) Half-Life = 38.378 Min Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 8.316E+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 = 2.022 (BCF = 105.1) log Kow used: 3.53 (estimated) Volatilization from Water: Henry LC: 1.23E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.587E+008 hours (3.578E+007 days) Half-Life from Model Lake : 9.367E+009 hours (3.903E+008 days) Removal In Wastewater Treatment: Total removal: 13.73 percent Total biodegradation: 0.19 percent Total sludge adsorption: 13.54 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 0.00171 0.503 1000 Water 12 900 1000 Soil 87 1.8e+003 1000 Sediment 0.937 8.1e+003 0 Persistence Time: 1.75e+003 hr
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