5H-Dibenzo[c,f][1,2]diazepine
c1ccc2=NNc3ccccc3C=c2c1
InChI=1S/C13H10N2/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)15-14-12/h1-9,14H
WHANSUJWMDTACG-UHFFFAOYSA-N
CSID:167728, http://www.chemspider.com/Chemical-Structure.167728.html (accessed 20:25, Mar 28, 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) = 4.01 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 368.09 (Adapted Stein & Brown method) Melting Pt (deg C): 136.08 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.73E-006 (Modified Grain method) Subcooled liquid VP: 4.89E-005 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): 17.72 log Kow used: 4.01 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 14.12 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.13E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.380E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.01 (KowWin est) Log Kaw used: -4.335 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.345 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6551 Biowin2 (Non-Linear Model) : 0.5623 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7699 (weeks ) Biowin4 (Primary Survey Model) : 3.5675 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1981 Biowin6 (MITI Non-Linear Model): 0.0788 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0867 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): 0.00652 Pa (4.89E-005 mm Hg) Log Koa (Koawin est ): 8.345 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00046 Octanol/air (Koa) model: 5.43E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0163 Mackay model : 0.0355 Octanol/air (Koa) model: 0.00433 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 249.5451 E-12 cm3/molecule-sec Half-Life = 0.043 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.514 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 9.895000 E-17 cm3/molecule-sec Half-Life = 0.116 Days (at 7E11 mol/cm3) Half-Life = 2.780 Hrs Fraction sorbed to airborne particulates (phi): 0.0259 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6288 Log Koc: 3.799 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 = 2.385 (BCF = 242.8) log Kow used: 4.01 (estimated) Volatilization from Water: Henry LC: 1.13E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 723.5 hours (30.15 days) Half-Life from Model Lake : 8010 hours (333.7 days) Removal In Wastewater Treatment: Total removal: 30.56 percent Total biodegradation: 0.32 percent Total sludge adsorption: 30.19 percent Total to Air: 0.04 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0754 0.751 1000 Water 23.8 360 1000 Soil 73 720 1000 Sediment 3.1 3.24e+003 0 Persistence Time: 474 hr
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