Try beta.chemspider
N-[2-(Dimethylamino)-5-(isobutyrylamino)benzyl]-N-(3-fluorobenzyl)-2,2-dimethylpropanamide
Fc1cccc(c1)CN(C(=O)C(C)(C)C)Cc2cc(ccc2N(C)C)NC(=O)C(C)C
InChI=1S/C25H34FN3O2/c1-17(2)23(30)27-21-11-12-22(28(6)7)19(14-21)16-29(24(31)25(3,4)5)15-18-9-8-10-20(26)13-18/h8-14,17H,15-16H2,1-7H3,(H,27,30)
LGZZFTVBHOKZJJ-UHFFFAOYSA-N
CSID:6362128, http://www.chemspider.com/Chemical-Structure.6362128.html (accessed 15:47, Apr 25, 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) = 4.69 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 563.47 (Adapted Stein & Brown method) Melting Pt (deg C): 242.24 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.91E-012 (Modified Grain method) Subcooled liquid VP: 6.55E-010 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): 0.2053 log Kow used: 4.69 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.59764 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.88E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.974E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.69 (KowWin est) Log Kaw used: -11.700 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.390 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.2349 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.2720 (recalcitrant) Biowin4 (Primary Survey Model) : 3.2137 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4081 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.1143 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): 8.73E-008 Pa (6.55E-010 mm Hg) Log Koa (Koawin est ): 16.390 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 34.4 Octanol/air (Koa) model: 6.03E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 229.2954 E-12 cm3/molecule-sec Half-Life = 0.047 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.560 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.359E+005 Log Koc: 5.373 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 = 2.908 (BCF = 809.8) log Kow used: 4.69 (estimated) Volatilization from Water: Henry LC: 4.88E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.481E+010 hours (1.034E+009 days) Half-Life from Model Lake : 2.706E+011 hours (1.128E+010 days) Removal In Wastewater Treatment: Total removal: 65.52 percent Total biodegradation: 0.59 percent Total sludge adsorption: 64.93 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 0.000163 1.12 1000 Water 3.39 4.32e+003 1000 Soil 88.5 8.64e+003 1000 Sediment 8.11 3.89e+004 0 Persistence Time: 8.74e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight