3-(10,11-Dihydro-5H-dibenzo[a,d][7]annulen-5-ylidene)-N,N-dimethyl-1-propanamine
CN(C)CCC=C1c2ccccc2CCc3c1cccc3
InChI=1S/C20H23N/c1-21(2)15-7-12-20-18-10-5-3-8-16(18)13-14-17-9-4-6-11-19(17)20/h3-6,8-12H,7,13-15H2,1-2H3
KRMDCWKBEZIMAB-UHFFFAOYSA-N
CSID:2075, http://www.chemspider.com/Chemical-Structure.2075.html (accessed 00:55, Apr 17, 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) = 4.95 Log Kow (Exper. database match) = 4.92 Exper. Ref: Hansch,C et al. (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 381.64 (Adapted Stein & Brown method) Melting Pt (deg C): 134.41 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.62E-007 (Modified Grain method) MP (exp database): 196.5 deg C Subcooled liquid VP: 2.31E-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): 0.8239 log Kow used: 4.92 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 9.71 mg/L (24 deg C) Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.8958 mg/L Wat Sol (Exper. database match) = 9.71 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 : 6.85E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.604E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.92 (exp database) Log Kaw used: -5.553 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.473 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5196 Biowin2 (Non-Linear Model) : 0.1193 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1816 (months ) Biowin4 (Primary Survey Model) : 3.0224 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1378 Biowin6 (MITI Non-Linear Model): 0.0092 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.4265 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): 0.00308 Pa (2.31E-005 mm Hg) Log Koa (Koawin est ): 10.473 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000974 Octanol/air (Koa) model: 0.00729 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.034 Mackay model : 0.0723 Octanol/air (Koa) model: 0.369 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 178.6703 E-12 cm3/molecule-sec Half-Life = 0.060 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.718 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): 0.0531 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5.047E+005 Log Koc: 5.703 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 = 3.088 (BCF = 1226) log Kow used: 4.92 (expkow database) Volatilization from Water: Henry LC: 6.85E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.424E+004 hours (593.2 days) Half-Life from Model Lake : 1.555E+005 hours (6477 days) Removal In Wastewater Treatment: Total removal: 75.01 percent Total biodegradation: 0.66 percent Total sludge adsorption: 74.35 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 0.0034 0.15 1000 Water 9.51 1.44e+003 1000 Soil 66.2 2.88e+003 1000 Sediment 24.3 1.3e+004 0 Persistence Time: 2.11e+003 hr
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