Try beta.chemspider
6-(2,4-Dichlorophenyl)-5,7-diphenyl-2,3,6,7-tetrahydropyrrolo[3,4-e][1,4]diazepin-8(1H)-one
c1ccc(cc1)C2=NCCNC3=C2C(N(C3=O)c4ccccc4)c5ccc(cc5Cl)Cl
InChI=1S/C25H19Cl2N3O/c26-17-11-12-19(20(27)15-17)24-21-22(16-7-3-1-4-8-16)28-13-14-29-23(21)25(31)30(24)18-9-5-2-6-10-18/h1-12,15,24,29H,13-14H2
DOJDUOQKIHAIJX-UHFFFAOYSA-N
CSID:5050343, http://www.chemspider.com/Chemical-Structure.5050343.html (accessed 11:25, Jul 6, 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) = 6.99 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 605.93 (Adapted Stein & Brown method) Melting Pt (deg C): 262.08 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.31E-013 (Modified Grain method) Subcooled liquid VP: 5.16E-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): 0.001654 log Kow used: 6.99 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.055413 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Acrylamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : Incomplete Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.672E-011 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) : 0.7894 Biowin2 (Non-Linear Model) : 0.5026 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8094 (months ) Biowin4 (Primary Survey Model) : 3.1287 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3129 Biowin6 (MITI Non-Linear Model): 0.0003 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3702 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): 6.88E-009 Pa (5.16E-011 mm Hg) Log Koa (): not available Kp (particle/gas partition coef. (m3/ug)): Mackay model : 436 Octanol/air (Koa) model: not available Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: not available Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 120.8968 E-12 cm3/molecule-sec Half-Life = 0.088 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.062 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec Half-Life = 1.007 Days (at 7E11 mol/cm3) Half-Life = 24.179 Hrs 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 : 5.211E+006 Log Koc: 6.717 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 = 4.678 (BCF = 4.769e+004) log Kow used: 6.99 (estimated) Volatilization from Water: Henry LC: 4.67E-011 atm-m3/mole (calculated from VP/WS) Half-Life from Model River: 2.653E+007 hours (1.106E+006 days) Half-Life from Model Lake : 2.894E+008 hours (1.206E+007 days) Removal In Wastewater Treatment: Total removal: 93.84 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.06 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 0.018 1.95 1000 Water 1.55 1.44e+003 1000 Soil 31.8 2.88e+003 1000 Sediment 66.6 1.3e+004 0 Persistence Time: 4.67e+003 hr
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