Try beta.chemspider
11-(2-Fluorophenyl)-3,3-dimethyl-1-oxo-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepine-7-carboxylic acid
CC1(CC2=C(C(Nc3ccc(cc3N2)C(=O)O)c4ccccc4F)C(=O)C1)C
InChI=1S/C22H21FN2O3/c1-22(2)10-17-19(18(26)11-22)20(13-5-3-4-6-14(13)23)25-15-8-7-12(21(27)28)9-16(15)24-17/h3-9,20,24-25H,10-11H2,1-2H3,(H,27,28)
XZQAQCQZZXDLKK-UHFFFAOYSA-N
CSID:4367172, http://www.chemspider.com/Chemical-Structure.4367172.html (accessed 06:07, May 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) = 3.91 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): 8.45E-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): 1.86 log Kow used: 3.91 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.14192 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ketones-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : Incomplete Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.274E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Can Not Estimate (can not calculate HenryLC) Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.7113 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5349 (recalcitrant) Biowin4 (Primary Survey Model) : 2.9277 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0672 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2142 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 (): not available Kp (particle/gas partition coef. (m3/ug)): Mackay model : 14.3 Octanol/air (Koa) model: not available Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.998 Mackay model : 0.999 Octanol/air (Koa) model: not available Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 109.1235 E-12 cm3/molecule-sec Half-Life = 0.098 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.176 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 7.393750 E-17 cm3/molecule-sec Half-Life = 0.155 Days (at 7E11 mol/cm3) Half-Life = 3.720 Hrs 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 : 4402 Log Koc: 3.644 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 = 0.500 (BCF = 3.162) log Kow used: 3.91 (estimated) Volatilization from Water: Henry LC: 2.27E-012 atm-m3/mole (calculated from VP/WS) Half-Life from Model River: 5.022E+008 hours (2.092E+007 days) Half-Life from Model Lake : 5.478E+009 hours (2.283E+008 days) Removal In Wastewater Treatment: Total removal: 26.13 percent Total biodegradation: 0.29 percent Total sludge adsorption: 25.84 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 0.00274 1.44 1000 Water 4.6 4.32e+003 1000 Soil 93.8 8.64e+003 1000 Sediment 1.55 3.89e+004 0 Persistence Time: 7.01e+003 hr
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