- 1 of 1 defined stereocentres
(3S)-7-Chloro-1-methyl-3-(2-naphthylmethyl)-5-(4-oxo-2,5-cyclohexadien-1-ylidene)-1,3,4,5-tetrahydro-2H-1,4-benzodiazepin-2-one
O=C/5\C=C/C(=C2\c1c(ccc(Cl)c1)N(C(=O)[C@@H](N2)Cc4cc3ccccc3cc4)C)\C=C\5
InChI=1S/C27H21ClN2O2/c1-30-25-13-10-21(28)16-23(25)26(19-8-11-22(31)12-9-19)29-24(27(30)32)15-17-6-7-18-4-2-3-5-20(18)14-17/h2-14,16,24,29H,15H2,1H3/t24-/m0/s1
IJEUIRDNQUQMFU-DEOSSOPVSA-N
CSID:8869772, http://www.chemspider.com/Chemical-Structure.8869772.html (accessed 03:37, Jun 7, 2023)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 4.60 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 631.96 (Adapted Stein & Brown method) Melting Pt (deg C): 274.24 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.92E-014 (Modified Grain method) Subcooled liquid VP: 1.07E-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): 0.2004 log Kow used: 4.60 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.3481 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Vinyl/Allyl Ketones Vinyl/Allyl Halides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.16E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.559E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.60 (KowWin est) Log Kaw used: -13.889 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.489 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8517 Biowin2 (Non-Linear Model) : 0.2350 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9245 (months ) Biowin4 (Primary Survey Model) : 3.2689 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2629 Biowin6 (MITI Non-Linear Model): 0.0002 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3056 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): 1.43E-009 Pa (1.07E-011 mm Hg) Log Koa (Koawin est ): 18.489 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.1E+003 Octanol/air (Koa) model: 7.57E+005 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 = 256.4273 E-12 cm3/molecule-sec Half-Life = 0.042 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.501 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.275830 E-17 cm3/molecule-sec Half-Life = 0.898 Days (at 7E11 mol/cm3) Half-Life = 21.558 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 : 1.223E+006 Log Koc: 6.088 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 = 2.842 (BCF = 695.1) log Kow used: 4.60 (estimated) Volatilization from Water: Henry LC: 3.16E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.891E+012 hours (1.621E+011 days) Half-Life from Model Lake : 4.244E+013 hours (1.768E+012 days) Removal In Wastewater Treatment: Total removal: 61.17 percent Total biodegradation: 0.56 percent Total sludge adsorption: 60.61 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 0.000218 0.957 1000 Water 7.48 1.44e+003 1000 Soil 83.2 2.88e+003 1000 Sediment 9.3 1.3e+004 0 Persistence Time: 3.13e+003 hr
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