2-Methyl-2-propanyl (2-{7-[2-(4-cyano-2-fluorophenoxy)ethyl]-9-oxa-3,7-diazabicyclo[3.3.1]non-3-yl}ethyl)carbamate
CC(C)(C)OC(=O)NCCN1CC2CN(CC(C1)O2)CCOc3ccc(cc3F)C#N
InChI=1S/C22H31FN4O4/c1-22(2,3)31-21(28)25-6-7-26-12-17-14-27(15-18(13-26)30-17)8-9-29-20-5-4-16(11-24)10-19(20)23/h4-5,10,17-18H,6-9,12-15H2,1-3H3,(H,25,28)
BLLNYXOLLAVTRF-UHFFFAOYSA-N
CSID:13080567, http://www.chemspider.com/Chemical-Structure.13080567.html (accessed 23:05, Apr 17, 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) = 1.55 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 502.00 (Adapted Stein & Brown method) Melting Pt (deg C): 213.53 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.41E-010 (Modified Grain method) Subcooled liquid VP: 2.44E-008 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): 493.7 log Kow used: 1.55 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2907.8 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.72E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.791E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.55 (KowWin est) Log Kaw used: -18.153 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.703 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.6927 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 0.9144 (recalcitrant) Biowin4 (Primary Survey Model) : 2.7007 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1130 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.5493 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): 3.25E-006 Pa (2.44E-008 mm Hg) Log Koa (Koawin est ): 19.703 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.922 Octanol/air (Koa) model: 1.24E+007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.971 Mackay model : 0.987 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 271.7366 E-12 cm3/molecule-sec Half-Life = 0.039 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 28.340 Min Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.979 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 8372 Log Koc: 3.923 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 9.811E-006 L/mol-sec Kb Half-Life at pH 8: 2238.680 years Kb Half-Life at pH 7: 2.239E+004 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.490 (BCF = 3.093) log Kow used: 1.55 (estimated) Volatilization from Water: Henry LC: 1.72E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.096E+016 hours (2.956E+015 days) Half-Life from Model Lake : 7.741E+017 hours (3.225E+016 days) Removal In Wastewater Treatment: Total removal: 1.99 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.90 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 5.73e-012 0.945 1000 Water 36 4.32e+003 1000 Soil 63.9 8.64e+003 1000 Sediment 0.0971 3.89e+004 0 Persistence Time: 2.13e+003 hr
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