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N-[2-Chloro-5-(5-chloro-1,3-benzoxazol-2-yl)phenyl]-4-isopropylbenzamide
CC(C)c1ccc(cc1)C(=O)Nc2cc(ccc2Cl)c3nc4cc(ccc4o3)Cl
InChI=1S/C23H18Cl2N2O2/c1-13(2)14-3-5-15(6-4-14)22(28)26-19-11-16(7-9-18(19)25)23-27-20-12-17(24)8-10-21(20)29-23/h3-13H,1-2H3,(H,26,28)
QVKJKRQQVMREMQ-UHFFFAOYSA-N
CSID:3151201, http://www.chemspider.com/Chemical-Structure.3151201.html (accessed 10:52, May 21, 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) = 6.37 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 598.11 (Adapted Stein & Brown method) Melting Pt (deg C): 258.43 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.33E-013 (Modified Grain method) Subcooled liquid VP: 8.26E-011 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): 0.007719 log Kow used: 6.37 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.00077013 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.28E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.689E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.37 (KowWin est) Log Kaw used: -12.281 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.651 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4450 Biowin2 (Non-Linear Model) : 0.0220 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7170 (recalcitrant) Biowin4 (Primary Survey Model) : 3.0403 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3410 Biowin6 (MITI Non-Linear Model): 0.0004 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.7311 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): 1.1E-008 Pa (8.26E-011 mm Hg) Log Koa (Koawin est ): 18.651 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 272 Octanol/air (Koa) model: 1.1E+006 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 = 16.4508 E-12 cm3/molecule-sec Half-Life = 0.650 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 7.802 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 : 1.092E+006 Log Koc: 6.038 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 = 4.206 (BCF = 1.606e+004) log Kow used: 6.37 (estimated) Volatilization from Water: Henry LC: 1.28E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.433E+010 hours (3.931E+009 days) Half-Life from Model Lake : 1.029E+012 hours (4.288E+010 days) Removal In Wastewater Treatment: Total removal: 93.23 percent Total biodegradation: 0.77 percent Total sludge adsorption: 92.45 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 0.000236 15.6 1000 Water 0.878 4.32e+003 1000 Soil 56.4 8.64e+003 1000 Sediment 42.7 3.89e+004 0 Persistence Time: 1.39e+004 hr
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