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7-Chloro-N-methyl-5-(1H-pyrrol-2-yl)-3H-1,4-benzodiazepin-2-amine
CNC1=Nc2ccc(cc2C(=NC1)c3ccc[nH]3)Cl
InChI=1S/C14H13ClN4/c1-16-13-8-18-14(12-3-2-6-17-12)10-7-9(15)4-5-11(10)19-13/h2-7,17H,8H2,1H3,(H,16,19)
LEAKQIXYSHIHCW-UHFFFAOYSA-N
CSID:54846, http://www.chemspider.com/Chemical-Structure.54846.html (accessed 06:14, Jun 1, 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) = 4.82 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 410.22 (Adapted Stein & Brown method) Melting Pt (deg C): 170.66 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.46E-007 (Modified Grain method) Subcooled liquid VP: 4.69E-006 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): 1.361 log Kow used: 4.82 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 18.618 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Vinyl/Allyl Halides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.82E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.850E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.82 (KowWin est) Log Kaw used: -9.555 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.375 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5063 Biowin2 (Non-Linear Model) : 0.0620 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4233 (weeks-months) Biowin4 (Primary Survey Model) : 3.3536 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0348 Biowin6 (MITI Non-Linear Model): 0.0050 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1150 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): 0.000625 Pa (4.69E-006 mm Hg) Log Koa (Koawin est ): 14.375 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0048 Octanol/air (Koa) model: 58.2 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.148 Mackay model : 0.277 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 341.9264 E-12 cm3/molecule-sec Half-Life = 0.031 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 22.523 Min Ozone Reaction: OVERALL Ozone Rate Constant = 0.290830 E-17 cm3/molecule-sec Half-Life = 3.940 Days (at 7E11 mol/cm3) Half-Life = 94.571 Hrs Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.213 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.23E+005 Log Koc: 5.090 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 = 3.008 (BCF = 1018) log Kow used: 4.82 (estimated) Volatilization from Water: Henry LC: 6.82E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.418E+008 hours (5.907E+006 days) Half-Life from Model Lake : 1.547E+009 hours (6.444E+007 days) Removal In Wastewater Treatment: Total removal: 71.19 percent Total biodegradation: 0.63 percent Total sludge adsorption: 70.56 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 5.34e-005 0.745 1000 Water 8.95 900 1000 Soil 77.3 1.8e+003 1000 Sediment 13.8 8.1e+003 0 Persistence Time: 2.12e+003 hr
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