3-(Tetracyclo[6.6.2.0~2,7~.0~9,14~]hexadeca-2,4,6,9,11,13-hexaen-1-yl)-1-propanamine
c1ccc2c(c1)C3CCC2(c4c3cccc4)CCCN
InChI=1S/C19H21N/c20-13-5-11-19-12-10-14(15-6-1-3-8-17(15)19)16-7-2-4-9-18(16)19/h1-4,6-9,14H,5,10-13,20H2
IFHUOEQJTQWFGJ-UHFFFAOYSA-N
CSID:106651, http://www.chemspider.com/Chemical-Structure.106651.html (accessed 13:06, Oct 2, 2023)
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) = 4.05 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 378.33 (Adapted Stein & Brown method) Melting Pt (deg C): 137.53 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.04E-006 (Modified Grain method) Subcooled liquid VP: 2.78E-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): 70.13 log Kow used: 4.05 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.25709 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.63E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.008E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.05 (KowWin est) Log Kaw used: -5.829 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.879 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6467 Biowin2 (Non-Linear Model) : 0.3170 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3546 (weeks-months) Biowin4 (Primary Survey Model) : 3.2890 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2732 Biowin6 (MITI Non-Linear Model): 0.1215 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3277 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): 0.00371 Pa (2.78E-005 mm Hg) Log Koa (Koawin est ): 9.879 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000809 Octanol/air (Koa) model: 0.00186 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0284 Mackay model : 0.0608 Octanol/air (Koa) model: 0.129 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 50.8216 E-12 cm3/molecule-sec Half-Life = 0.210 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.526 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0446 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5.562E+005 Log Koc: 5.745 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 = 2.421 (BCF = 263.5) log Kow used: 4.05 (estimated) Volatilization from Water: Henry LC: 3.63E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.618E+004 hours (1091 days) Half-Life from Model Lake : 2.857E+005 hours (1.19E+004 days) Removal In Wastewater Treatment: Total removal: 32.40 percent Total biodegradation: 0.34 percent Total sludge adsorption: 32.06 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 0.114 5.05 1000 Water 14.3 900 1000 Soil 81.8 1.8e+003 1000 Sediment 3.78 8.1e+003 0 Persistence Time: 1.35e+003 hr
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