- Double-bond stereo
(3Z)-3-(2-Chloro-11H-dibenzo[b,e]azepin-11-ylidene)-N,N-dimethyl-1-propanamine
CN(C)CC/C=C\1/c2ccccc2C=Nc3c1cc(cc3)Cl
InChI=1S/C19H19ClN2/c1-22(2)11-5-8-17-16-7-4-3-6-14(16)13-21-19-10-9-15(20)12-18(17)19/h3-4,6-10,12-13H,5,11H2,1-2H3/b17-8-
KGRYJYZBJQLPFW-IUXPMGMMSA-N
CSID:20144658, http://www.chemspider.com/Chemical-Structure.20144658.html (accessed 05:24, Mar 29, 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) = 4.06 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 409.29 (Adapted Stein & Brown method) Melting Pt (deg C): 157.93 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.15E-007 (Modified Grain method) Subcooled liquid VP: 4.94E-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): 2.887 log Kow used: 4.06 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 11.049 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.84E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.046E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.06 (KowWin est) Log Kaw used: -6.494 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.554 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2119 Biowin2 (Non-Linear Model) : 0.0035 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0509 (months ) Biowin4 (Primary Survey Model) : 2.9459 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1376 Biowin6 (MITI Non-Linear Model): 0.0042 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.4567 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): 0.000659 Pa (4.94E-006 mm Hg) Log Koa (Koawin est ): 10.554 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00455 Octanol/air (Koa) model: 0.00879 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.141 Mackay model : 0.267 Octanol/air (Koa) model: 0.413 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 174.9662 E-12 cm3/molecule-sec Half-Life = 0.061 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.734 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 163.799988 E-17 cm3/molecule-sec Half-Life = 0.007 Days (at 7E11 mol/cm3) Half-Life = 10.075 Min Fraction sorbed to airborne particulates (phi): 0.204 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 8.175E+005 Log Koc: 5.912 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 = 2.423 (BCF = 264.6) log Kow used: 4.06 (estimated) Volatilization from Water: Henry LC: 7.84E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.317E+005 hours (5486 days) Half-Life from Model Lake : 1.436E+006 hours (5.985E+004 days) Removal In Wastewater Treatment: Total removal: 32.88 percent Total biodegradation: 0.34 percent Total sludge adsorption: 32.54 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 0.00392 0.151 1000 Water 12.9 1.44e+003 1000 Soil 82.6 2.88e+003 1000 Sediment 4.48 1.3e+004 0 Persistence Time: 1.74e+003 hr
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