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2-(2-Chlorophenyl)-3-(4-chlorophenyl)-7-(2,2-difluoropropyl)-6,7-dihydro-3H-imidazo[4,5-f][1,4]oxazepin-8(5H)-one
Clc4ccc(n1c(nc2C(=O)N(CCOc12)CC(F)(F)C)c3ccccc3Cl)cc4
InChI=1S/C21H17Cl2F2N3O2/c1-21(24,25)12-27-10-11-30-20-17(19(27)29)26-18(15-4-2-3-5-16(15)23)28(20)14-8-6-13(22)7-9-14/h2-9H,10-12H2,1H3
VBQDMCVGFGCEHT-UHFFFAOYSA-N
CSID:9526389, http://www.chemspider.com/Chemical-Structure.9526389.html (accessed 17:42, Apr 26, 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) = 6.08 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 548.75 (Adapted Stein & Brown method) Melting Pt (deg C): 235.37 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.46E-012 (Modified Grain method) Subcooled liquid VP: 1.57E-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): 0.0007132 log Kow used: 6.08 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.01085 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.35E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.075E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.08 (KowWin est) Log Kaw used: -15.017 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.097 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3250 Biowin2 (Non-Linear Model) : 0.0142 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.4598 (recalcitrant) Biowin4 (Primary Survey Model) : 2.9922 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0448 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.7496 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): 2.09E-007 Pa (1.57E-009 mm Hg) Log Koa (Koawin est ): 21.097 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 14.3 Octanol/air (Koa) model: 3.07E+008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.998 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 22.4601 E-12 cm3/molecule-sec Half-Life = 0.476 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 5.715 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.614E+006 Log Koc: 6.417 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 = 3.979 (BCF = 9523) log Kow used: 6.08 (estimated) Volatilization from Water: Henry LC: 2.35E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.304E+013 hours (2.21E+012 days) Half-Life from Model Lake : 5.787E+014 hours (2.411E+013 days) Removal In Wastewater Treatment: Total removal: 92.47 percent Total biodegradation: 0.77 percent Total sludge adsorption: 91.70 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 2.14e-008 11.4 1000 Water 1.11 4.32e+003 1000 Soil 59.5 8.64e+003 1000 Sediment 39.3 3.89e+004 0 Persistence Time: 1.32e+004 hr
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