Try beta.chemspider
4-(2-Methyl-2-propanyl)-N-{4-[(3-methyl-1H-pyrazol-1-yl)carbonyl]phenyl}benzamide
Cc1ccn(n1)C(=O)c2ccc(cc2)NC(=O)c3ccc(cc3)C(C)(C)C
InChI=1S/C22H23N3O2/c1-15-13-14-25(24-15)21(27)17-7-11-19(12-8-17)23-20(26)16-5-9-18(10-6-16)22(2,3)4/h5-14H,1-4H3,(H,23,26)
XXYLLAPDDJRIJJ-UHFFFAOYSA-N
CSID:876305, http://www.chemspider.com/Chemical-Structure.876305.html (accessed 10:56, May 13, 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) = 5.34 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 539.46 (Adapted Stein & Brown method) Melting Pt (deg C): 231.03 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.65E-011 (Modified Grain method) Subcooled liquid VP: 2.72E-009 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): 0.1464 log Kow used: 5.34 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.26283 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.13E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.360E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.34 (KowWin est) Log Kaw used: -11.060 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.400 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6564 Biowin2 (Non-Linear Model) : 0.3592 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0592 (months ) Biowin4 (Primary Survey Model) : 3.3097 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0440 Biowin6 (MITI Non-Linear Model): 0.0063 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.6308 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): 3.63E-007 Pa (2.72E-009 mm Hg) Log Koa (Koawin est ): 16.400 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 8.27 Octanol/air (Koa) model: 6.17E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.997 Mackay model : 0.998 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 109.8541 E-12 cm3/molecule-sec Half-Life = 0.097 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.168 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1792 Log Koc: 3.253 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 = 3.409 (BCF = 2564) log Kow used: 5.34 (estimated) Volatilization from Water: Henry LC: 2.13E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.226E+009 hours (2.177E+008 days) Half-Life from Model Lake : 5.701E+010 hours (2.375E+009 days) Removal In Wastewater Treatment: Total removal: 85.90 percent Total biodegradation: 0.73 percent Total sludge adsorption: 85.17 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 0.00036 2.34 1000 Water 4.74 1.44e+003 1000 Soil 65.6 2.88e+003 1000 Sediment 29.7 1.3e+004 0 Persistence Time: 3.98e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight