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2-(1H-Benzotriazol-1-yl)-N-{2-[(4-fluorophenyl)amino]-2-oxo-1-phenylethyl}-N-phenylacetamide
c1ccc(cc1)C(C(=O)Nc2ccc(cc2)F)N(c3ccccc3)C(=O)Cn4c5ccccc5nn4
InChI=1S/C28H22FN5O2/c29-21-15-17-22(18-16-21)30-28(36)27(20-9-3-1-4-10-20)34(23-11-5-2-6-12-23)26(35)19-33-25-14-8-7-13-24(25)31-32-33/h1-18,27H,19H2,(H,30,36)
PBDLIVXGUIALJF-UHFFFAOYSA-N
CSID:2453535, http://www.chemspider.com/Chemical-Structure.2453535.html (accessed 05:50, Jun 1, 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) = 4.70 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 700.14 (Adapted Stein & Brown method) Melting Pt (deg C): 306.09 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.18E-016 (Modified Grain method) Subcooled liquid VP: 1.66E-013 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): 0.09321 log Kow used: 4.70 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.181 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.34E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.988E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.70 (KowWin est) Log Kaw used: -13.261 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.961 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3857 Biowin2 (Non-Linear Model) : 0.0047 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6682 (recalcitrant) Biowin4 (Primary Survey Model) : 3.5900 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2562 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.5220 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): 2.21E-011 Pa (1.66E-013 mm Hg) Log Koa (Koawin est ): 17.961 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.36E+005 Octanol/air (Koa) model: 2.24E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 28.8995 E-12 cm3/molecule-sec Half-Life = 0.370 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.441 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 : 2.861E+007 Log Koc: 7.457 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 = 2.921 (BCF = 834.4) log Kow used: 4.70 (estimated) Volatilization from Water: Henry LC: 1.34E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.568E+011 hours (3.987E+010 days) Half-Life from Model Lake : 1.044E+013 hours (4.349E+011 days) Removal In Wastewater Treatment: Total removal: 65.98 percent Total biodegradation: 0.60 percent Total sludge adsorption: 65.39 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 0.0168 8.88 1000 Water 3.78 4.32e+003 1000 Soil 86.9 8.64e+003 1000 Sediment 9.27 3.89e+004 0 Persistence Time: 7.58e+003 hr
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