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3-(Dibenzo[b,e]oxepin-11(6H)-ylidene)-N,N-dimethyl-1-propanaminium
C[NH+](C)CCC=C1c2ccccc2COc3c1cccc3
InChI=1S/C19H21NO/c1-20(2)13-7-11-17-16-9-4-3-8-15(16)14-21-19-12-6-5-10-18(17)19/h3-6,8-12H,7,13-14H2,1-2H3/p+1
ODQWQRRAPPTVAG-UHFFFAOYSA-O
CSID:21240275, http://www.chemspider.com/Chemical-Structure.21240275.html (accessed 04:41, Apr 26, 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) = 3.99 Log Kow (Exper. database match) = 4.29 Exper. Ref: Sangster (1994) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 384.77 (Adapted Stein & Brown method) Melting Pt (deg C): 133.30 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.94E-005 (Modified Grain method) MP (exp database): < 25 deg C BP (exp database): 265 @ 0.2 mm Hg deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 2.771 log Kow used: 4.29 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 31.6 mg/L (25 deg C) Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 6.4517 mg/L Wat Sol (Exper. database match) = 31.60 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.77E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.574E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.29 (exp database) Log Kaw used: -6.946 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.236 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5412 Biowin2 (Non-Linear Model) : 0.2823 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2688 (weeks-months) Biowin4 (Primary Survey Model) : 3.2338 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1073 Biowin6 (MITI Non-Linear Model): 0.0358 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0122 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): 0.00259 Pa (1.94E-005 mm Hg) Log Koa (Koawin est ): 11.236 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00116 Octanol/air (Koa) model: 0.0423 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0402 Mackay model : 0.0849 Octanol/air (Koa) model: 0.772 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 197.7321 E-12 cm3/molecule-sec Half-Life = 0.054 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.649 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): 0.0626 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.148E+005 Log Koc: 5.060 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 = 2.603 (BCF = 401.1) log Kow used: 4.29 (expkow database) Volatilization from Water: Henry LC: 2.77E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.533E+005 hours (1.472E+004 days) Half-Life from Model Lake : 3.854E+006 hours (1.606E+005 days) Removal In Wastewater Treatment: Total removal: 44.73 percent Total biodegradation: 0.44 percent Total sludge adsorption: 44.29 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 0.00476 0.149 1000 Water 14.8 900 1000 Soil 78.3 1.8e+003 1000 Sediment 6.87 8.1e+003 0 Persistence Time: 1.26e+003 hr
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