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10-(1H-Benzimidazol-2-ylmethyl)-11-(4-methoxyphenyl)-3,3-dimethyl-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one
CC1(CC2=C(C(N(c3ccccc3N2)Cc4[nH]c5ccccc5n4)c6ccc(cc6)OC)C(=O)C1)C
InChI=1S/C30H30N4O2/c1-30(2)16-24-28(26(35)17-30)29(19-12-14-20(36-3)15-13-19)34(25-11-7-6-10-23(25)31-24)18-27-32-21-8-4-5-9-22(21)33-27/h4-15,29,31H,16-18H2,1-3H3,(H,32,33)
SNVVYMOBFRACSA-UHFFFAOYSA-N
CSID:3209391, http://www.chemspider.com/Chemical-Structure.3209391.html (accessed 05:45, Jul 9, 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) = 5.40 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 718.80 (Adapted Stein & Brown method) Melting Pt (deg C): 314.81 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.88E-017 (Modified Grain method) Subcooled liquid VP: 5.22E-014 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): 0.02383 log Kow used: 5.40 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.001725 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ketones Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : Incomplete Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.611E-016 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) : 0.0355 Biowin2 (Non-Linear Model) : 0.0004 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.4591 (recalcitrant) Biowin4 (Primary Survey Model) : 2.6623 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4998 Biowin6 (MITI Non-Linear Model): 0.0002 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.6628 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): 6.96E-012 Pa (5.22E-014 mm Hg) Log Koa (): not available Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.31E+005 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 = 378.7574 E-12 cm3/molecule-sec Half-Life = 0.028 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 20.333 Min 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 : 7.546E+005 Log Koc: 5.878 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 = 3.461 (BCF = 2889) log Kow used: 5.40 (estimated) Volatilization from Water: Henry LC: 7.61E-016 atm-m3/mole (calculated from VP/WS) Half-Life from Model River: 1.683E+012 hours (7.012E+010 days) Half-Life from Model Lake : 1.836E+013 hours (7.65E+011 days) Removal In Wastewater Treatment: Total removal: 86.88 percent Total biodegradation: 0.74 percent Total sludge adsorption: 86.15 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 0.00357 0.573 1000 Water 3.01 4.32e+003 1000 Soil 63 8.64e+003 1000 Sediment 34 3.89e+004 0 Persistence Time: 7.06e+003 hr
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