Try beta.chemspider
3-(3,4-Dimethoxyphenyl)-11-(4-methoxyphenyl)-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one
COc1ccc(cc1)C2C3=C(CC(CC3=O)c4ccc(c(c4)OC)OC)Nc5ccccc5N2
InChI=1S/C28H28N2O4/c1-32-20-11-8-17(9-12-20)28-27-23(29-21-6-4-5-7-22(21)30-28)14-19(15-24(27)31)18-10-13-25(33-2)26(16-18)34-3/h4-13,16,19,28-30H,14-15H2,1-3H3
MWVKYYDEVPGDTF-UHFFFAOYSA-N
CSID:2159143, http://www.chemspider.com/Chemical-Structure.2159143.html (accessed 16:46, Jul 7, 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) = 4.32 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 607.02 (Adapted Stein & Brown method) Melting Pt (deg C): 262.59 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.21E-013 (Modified Grain method) Subcooled liquid VP: 4.83E-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): 0.2797 log Kow used: 4.32 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0030266 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : Incomplete Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.599E-013 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) : 0.5199 Biowin2 (Non-Linear Model) : 0.3967 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6487 (recalcitrant) Biowin4 (Primary Survey Model) : 3.1129 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1465 Biowin6 (MITI Non-Linear Model): 0.0027 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1541 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): 6.44E-009 Pa (4.83E-011 mm Hg) Log Koa (): not available Kp (particle/gas partition coef. (m3/ug)): Mackay model : 466 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 = 231.1430 E-12 cm3/molecule-sec Half-Life = 0.046 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.555 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): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 7.822E+005 Log Koc: 5.893 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 = 2.623 (BCF = 419.4) log Kow used: 4.32 (estimated) Volatilization from Water: Henry LC: 2.6E-013 atm-m3/mole (calculated from VP/WS) Half-Life from Model River: 4.814E+009 hours (2.006E+008 days) Half-Life from Model Lake : 5.251E+010 hours (2.188E+009 days) Removal In Wastewater Treatment: Total removal: 46.35 percent Total biodegradation: 0.45 percent Total sludge adsorption: 45.90 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 0.00518 0.855 1000 Water 5.13 4.32e+003 1000 Soil 89.8 8.64e+003 1000 Sediment 5.02 3.89e+004 0 Persistence Time: 5.68e+003 hr
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