Try beta.chemspider
N-(3,4-Dichlorophenyl)-11-(2-furyl)-3,3-dimethyl-1-oxo-1,2,3,4,5,11-hexahydro-10H-dibenzo[b,e][1,4]diazepine-10-carboxamide
CC1(CC2=C(C(N(c3ccccc3N2)C(=O)Nc4ccc(c(c4)Cl)Cl)c5ccco5)C(=O)C1)C
InChI=1S/C26H23Cl2N3O3/c1-26(2)13-19-23(21(32)14-26)24(22-8-5-11-34-22)31(20-7-4-3-6-18(20)30-19)25(33)29-15-9-10-16(27)17(28)12-15/h3-12,24,30H,13-14H2,1-2H3,(H,29,33)
RQZRSYHGBWAXCP-UHFFFAOYSA-N
CSID:2787188, http://www.chemspider.com/Chemical-Structure.2787188.html (accessed 21:45, Jul 5, 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) = 5.96 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 645.77 (Adapted Stein & Brown method) Melting Pt (deg C): 280.69 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.9E-015 (Modified Grain method) Subcooled liquid VP: 4.63E-012 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): 0.006181 log Kow used: 5.96 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.5334e-005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Ureas(substituted) Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.87E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.291E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.96 (KowWin est) Log Kaw used: -14.701 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.661 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.2645 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.3194 (recalcitrant) Biowin4 (Primary Survey Model) : 2.5168 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.6119 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.2928 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): 6.17E-010 Pa (4.63E-012 mm Hg) Log Koa (Koawin est ): 20.661 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.86E+003 Octanol/air (Koa) model: 1.12E+008 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 = 196.8606 E-12 cm3/molecule-sec Half-Life = 0.054 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.652 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 Reaction With Nitrate Radicals May Be Important! 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 : 1.145E+006 Log Koc: 6.059 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 = 3.887 (BCF = 7703) log Kow used: 5.96 (estimated) Volatilization from Water: Henry LC: 4.87E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.679E+013 hours (1.116E+012 days) Half-Life from Model Lake : 2.922E+014 hours (1.218E+013 days) Removal In Wastewater Treatment: Total removal: 91.98 percent Total biodegradation: 0.77 percent Total sludge adsorption: 91.21 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 1.99e-005 0.965 1000 Water 1.25 4.32e+003 1000 Soil 61.3 8.64e+003 1000 Sediment 37.5 3.89e+004 0 Persistence Time: 1.28e+004 hr
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