3-(2,8-Dinitro-10,11-dihydro-5H-dibenzo[b,f]azepin-5-yl)-N,N-dimethyl-1-propanamine
CN(C)CCCN1c2ccc(cc2CCc3c1ccc(c3)[N+](=O)[O-])[N+](=O)[O-]
InChI=1S/C19H22N4O4/c1-20(2)10-3-11-21-18-8-6-16(22(24)25)12-14(18)4-5-15-13-17(23(26)27)7-9-19(15)21/h6-9,12-13H,3-5,10-11H2,1-2H3
MKXUVDRBPODBNG-UHFFFAOYSA-N
CSID:117686, http://www.chemspider.com/Chemical-Structure.117686.html (accessed 21:03, Jun 1, 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) = 2.44 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 652.60 (Adapted Stein & Brown method) Melting Pt (deg C): 283.88 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.27E-018 (Modified Grain method) Subcooled liquid VP: 3.14E-015 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): 12.1 log Kow used: 2.44 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.48653 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.35E-023 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.725E-019 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.44 (KowWin est) Log Kaw used: -20.750 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 23.190 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0355 Biowin2 (Non-Linear Model) : 0.0003 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5495 (recalcitrant) Biowin4 (Primary Survey Model) : 2.4904 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.6724 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.8627 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): 4.19E-013 Pa (3.14E-015 mm Hg) Log Koa (Koawin est ): 23.190 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.17E+006 Octanol/air (Koa) model: 3.8E+010 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 = 154.0968 E-12 cm3/molecule-sec Half-Life = 0.069 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.833 Hrs Ozone Reaction: No Ozone Reaction Estimation 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 : 3.609E+005 Log Koc: 5.557 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 = 1.182 (BCF = 15.2) log Kow used: 2.44 (estimated) Volatilization from Water: Henry LC: 4.35E-023 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.594E+019 hours (1.081E+018 days) Half-Life from Model Lake : 2.83E+020 hours (1.179E+019 days) Removal In Wastewater Treatment: Total removal: 2.94 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.84 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 7.69e-008 1.67 1000 Water 13.3 4.32e+003 1000 Soil 86.6 8.64e+003 1000 Sediment 0.107 3.89e+004 0 Persistence Time: 4.48e+003 hr
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