N-[4-(7,8-Dimethoxy-4-methyl-5H-2,3-benzodiazepin-1-yl)phenyl]acetamide
CC1=NN=C(c2cc(c(cc2C1)OC)OC)c3ccc(cc3)NC(=O)C
InChI=1S/C20H21N3O3/c1-12-9-15-10-18(25-3)19(26-4)11-17(15)20(23-22-12)14-5-7-16(8-6-14)21-13(2)24/h5-8,10-11H,9H2,1-4H3,(H,21,24)
UFPPOUKMVVEJAG-UHFFFAOYSA-N
CSID:113527, http://www.chemspider.com/Chemical-Structure.113527.html (accessed 13:45, Mar 29, 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) = 3.94 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 530.39 (Adapted Stein & Brown method) Melting Pt (deg C): 226.80 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.17E-011 (Modified Grain method) Subcooled liquid VP: 4.63E-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): 2.628 log Kow used: 3.94 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.017748 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.97E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.577E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.94 (KowWin est) Log Kaw used: -11.390 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.330 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1089 Biowin2 (Non-Linear Model) : 0.9969 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1773 (months ) Biowin4 (Primary Survey Model) : 3.6319 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1790 Biowin6 (MITI Non-Linear Model): 0.0319 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3884 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-007 Pa (4.63E-009 mm Hg) Log Koa (Koawin est ): 15.330 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.86 Octanol/air (Koa) model: 525 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.994 Mackay model : 0.997 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 73.4228 E-12 cm3/molecule-sec Half-Life = 0.146 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.748 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.521E+004 Log Koc: 4.402 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 = 2.333 (BCF = 215.3) log Kow used: 3.94 (estimated) Volatilization from Water: Henry LC: 9.97E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.101E+010 hours (4.587E+008 days) Half-Life from Model Lake : 1.201E+011 hours (5.004E+009 days) Removal In Wastewater Treatment: Total removal: 27.40 percent Total biodegradation: 0.30 percent Total sludge adsorption: 27.10 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 0.000134 3.5 1000 Water 8.57 1.44e+003 1000 Soil 89.2 2.88e+003 1000 Sediment 2.22 1.3e+004 0 Persistence Time: 2.91e+003 hr
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