Try beta.chemspider
1-[3-(4-Benzyl-1-piperidinyl)propyl]-3-[2-(trifluoromethyl)phenyl]urea
c1ccc(cc1)CC2CCN(CC2)CCCNC(=O)Nc3ccccc3C(F)(F)F
InChI=1S/C23H28F3N3O/c24-23(25,26)20-9-4-5-10-21(20)28-22(30)27-13-6-14-29-15-11-19(12-16-29)17-18-7-2-1-3-8-18/h1-5,7-10,19H,6,11-17H2,(H2,27,28,30)
KCZIKTLEQOULAW-UHFFFAOYSA-N
CSID:20310145, http://www.chemspider.com/Chemical-Structure.20310145.html (accessed 00:54, Jul 7, 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) = 5.81 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 505.06 (Adapted Stein & Brown method) Melting Pt (deg C): 214.96 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.94E-010 (Modified Grain method) Subcooled liquid VP: 2.04E-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): 0.0253 log Kow used: 5.81 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.029962 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Neutral Organics Ureas(substituted) Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.71E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.232E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.81 (KowWin est) Log Kaw used: -10.819 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.629 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0049 Biowin2 (Non-Linear Model) : 0.0002 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.4515 (recalcitrant) Biowin4 (Primary Survey Model) : 2.6165 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3107 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3639 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): 2.72E-006 Pa (2.04E-008 mm Hg) Log Koa (Koawin est ): 16.629 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.1 Octanol/air (Koa) model: 1.04E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.976 Mackay model : 0.989 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 59.1797 E-12 cm3/molecule-sec Half-Life = 0.181 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.169 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.982 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.236E+006 Log Koc: 6.092 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 = 3.774 (BCF = 5939) log Kow used: 5.81 (estimated) Volatilization from Water: Henry LC: 3.71E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.232E+009 hours (1.347E+008 days) Half-Life from Model Lake : 3.526E+010 hours (1.469E+009 days) Removal In Wastewater Treatment: Total removal: 91.15 percent Total biodegradation: 0.76 percent Total sludge adsorption: 90.38 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 2.56e-005 4.34 1000 Water 1.45 4.32e+003 1000 Soil 64 8.64e+003 1000 Sediment 34.6 3.89e+004 0 Persistence Time: 1.23e+004 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight