Try beta.chemspider
1-(4-Chlorophenyl)-3-[(4-cyclohexylphenyl)amino]-1-propanone
c1cc(ccc1C2CCCCC2)NCCC(=O)c3ccc(cc3)Cl
InChI=1S/C21H24ClNO/c22-19-10-6-18(7-11-19)21(24)14-15-23-20-12-8-17(9-13-20)16-4-2-1-3-5-16/h6-13,16,23H,1-5,14-15H2
HFTMSHHHHOMLKS-UHFFFAOYSA-N
CSID:3878026, http://www.chemspider.com/Chemical-Structure.3878026.html (accessed 03:29, May 3, 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) = 6.42 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 443.30 (Adapted Stein & Brown method) Melting Pt (deg C): 170.35 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.27E-008 (Modified Grain method) Subcooled liquid VP: 7.21E-007 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): 0.02296 log Kow used: 6.42 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.29315 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.10E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.447E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.42 (KowWin est) Log Kaw used: -7.347 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.767 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2301 Biowin2 (Non-Linear Model) : 0.0035 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0048 (months ) Biowin4 (Primary Survey Model) : 2.9900 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0853 Biowin6 (MITI Non-Linear Model): 0.0091 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.6288 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): 9.61E-005 Pa (7.21E-007 mm Hg) Log Koa (Koawin est ): 13.767 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0312 Octanol/air (Koa) model: 14.4 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.53 Mackay model : 0.714 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 97.3218 E-12 cm3/molecule-sec Half-Life = 0.110 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.319 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.622 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5.086E+004 Log Koc: 4.706 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 = 3.401 (BCF = 2518) log Kow used: 6.42 (estimated) Volatilization from Water: Henry LC: 1.1E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.841E+005 hours (4.101E+004 days) Half-Life from Model Lake : 1.074E+007 hours (4.473E+005 days) Removal In Wastewater Treatment: Total removal: 93.31 percent Total biodegradation: 0.77 percent Total sludge adsorption: 92.54 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 0.00512 2.64 1000 Water 1.75 1.44e+003 1000 Soil 43.3 2.88e+003 1000 Sediment 55 1.3e+004 0 Persistence Time: 5.42e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight