Try beta.chemspider
2-(3,4-Difluorophenyl)-N-ethyl-N-[3-(6-fluoro-1'H,3H-spiro[2-benzofuran-1,4'-piperidin]-1'-yl)propyl]-2-methylpropanamide
Fc1ccc(cc1F)C(C(=O)N(CC)CCCN4CCC3(OCc2c3cc(F)cc2)CC4)(C)C
InChI=1S/C27H33F3N2O2/c1-4-32(25(33)26(2,3)20-7-9-23(29)24(30)16-20)13-5-12-31-14-10-27(11-15-31)22-17-21(28)8-6-19(22)18-34-27/h6-9,16-17H,4-5,10-15,18H2,1-3H3
VQMQODYHOIXJRR-UHFFFAOYSA-N
CSID:8157936, http://www.chemspider.com/Chemical-Structure.8157936.html (accessed 00:26, Jun 6, 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) = 5.56 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 511.82 (Adapted Stein & Brown method) Melting Pt (deg C): 218.12 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.2E-010 (Modified Grain method) Subcooled liquid VP: 1.38E-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): 0.01859 log Kow used: 5.56 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.3994 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.53E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.031E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.56 (KowWin est) Log Kaw used: -11.204 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.764 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -1.8087 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 0.5946 (recalcitrant) Biowin4 (Primary Survey Model) : 2.7908 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1283 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.9740 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): 1.84E-006 Pa (1.38E-008 mm Hg) Log Koa (Koawin est ): 16.764 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.63 Octanol/air (Koa) model: 1.43E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.983 Mackay model : 0.992 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 246.0399 E-12 cm3/molecule-sec Half-Life = 0.043 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.522 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.461500 E-17 cm3/molecule-sec Half-Life = 0.784 Days (at 7E11 mol/cm3) Half-Life = 18.819 Hrs Fraction sorbed to airborne particulates (phi): 0.988 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.003E+006 Log Koc: 6.302 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 = 3.581 (BCF = 3812) log Kow used: 5.56 (estimated) Volatilization from Water: Henry LC: 1.53E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.336E+009 hours (3.473E+008 days) Half-Life from Model Lake : 9.094E+010 hours (3.789E+009 days) Removal In Wastewater Treatment: Total removal: 88.99 percent Total biodegradation: 0.75 percent Total sludge adsorption: 88.24 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 1.71e-005 0.988 1000 Water 1.86 4.32e+003 1000 Soil 69.4 8.64e+003 1000 Sediment 28.7 3.89e+004 0 Persistence Time: 1.13e+004 hr
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