Try beta.chemspider
N-[4-(Dimethylamino)-3-{[(3-fluorobenzyl)(propionyl)amino]methyl}phenyl]-3,3-dimethylbutanamide
Fc1cccc(c1)CN(C(=O)CC)Cc2cc(ccc2N(C)C)NC(=O)CC(C)(C)C
InChI=1S/C25H34FN3O2/c1-7-24(31)29(16-18-9-8-10-20(26)13-18)17-19-14-21(11-12-22(19)28(5)6)27-23(30)15-25(2,3)4/h8-14H,7,15-17H2,1-6H3,(H,27,30)
LTXZJHANZDLXFH-UHFFFAOYSA-N
CSID:6361552, http://www.chemspider.com/Chemical-Structure.6361552.html (accessed 04:59, Apr 26, 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) = 4.76 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 570.46 (Adapted Stein & Brown method) Melting Pt (deg C): 245.51 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.75E-012 (Modified Grain method) Subcooled liquid VP: 4.32E-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): 0.1776 log Kow used: 4.76 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.35661 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]: 5.544E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.76 (KowWin est) Log Kaw used: -11.700 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.460 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) : -0.2590 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.8169 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): 5.76E-008 Pa (4.32E-010 mm Hg) Log Koa (Koawin est ): 16.460 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 52.1 Octanol/air (Koa) model: 7.08E+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 = 227.7828 E-12 cm3/molecule-sec Half-Life = 0.047 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.563 Hrs Ozone Reaction: No Ozone Reaction Estimation 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 : 2.667E+005 Log Koc: 5.426 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 = 2.965 (BCF = 922.5) log Kow used: 4.76 (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: 68.67 percent Total biodegradation: 0.61 percent Total sludge adsorption: 68.06 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 0.000246 1.13 1000 Water 3.31 4.32e+003 1000 Soil 87.4 8.64e+003 1000 Sediment 9.33 3.89e+004 0 Persistence Time: 8.81e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight