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2H-1,4-Diazepine
C1=C\C=N/C\C=N1
InChI=1S/C5H6N2/c1-2-6-4-5-7-3-1/h1-4H,5H2
JTDPQPJEFUAAGO-UHFFFAOYSA-N
Date of deprecation: 13:33, Feb 22, 2024 Reason for deprecation: Deprecate record: Testing Bad record 2
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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) = 2.21 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 153.78 (Adapted Stein & Brown method) Melting Pt (deg C): 1.27 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.36 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 1580 log Kow used: 2.21 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1275.9 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.87E-004 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.634E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.21 (KowWin est) Log Kaw used: -1.801 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 4.011 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7027 Biowin2 (Non-Linear Model) : 0.8419 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9912 (weeks ) Biowin4 (Primary Survey Model) : 3.7119 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4891 Biowin6 (MITI Non-Linear Model): 0.4609 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.6479 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): 409 Pa (3.07 mm Hg) Log Koa (Koawin est ): 4.011 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.33E-009 Octanol/air (Koa) model: 2.52E-009 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 2.65E-007 Mackay model : 5.86E-007 Octanol/air (Koa) model: 2.01E-007 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 39.3150 E-12 cm3/molecule-sec Half-Life = 0.272 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.265 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec Half-Life = 1.007 Days (at 7E11 mol/cm3) Half-Life = 24.179 Hrs Fraction sorbed to airborne particulates (phi): 4.26E-007 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 305.2 Log Koc: 2.485 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 = 1.000 (BCF = 10.01) log Kow used: 2.21 (estimated) Volatilization from Water: Henry LC: 0.000387 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.458 hours Half-Life from Model Lake : 108.2 hours (4.507 days) Removal In Wastewater Treatment: Total removal: 17.01 percent Total biodegradation: 0.09 percent Total sludge adsorption: 2.13 percent Total to Air: 14.80 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 1.63 5.14 1000 Water 31.3 360 1000 Soil 66.9 720 1000 Sediment 0.142 3.24e+003 0 Persistence Time: 255 hr
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