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N-Ethyl-1,3,4,9,10,10a-hexahydro-4a(2H)-phenanthrenamine
CCNC12CCCCC1CCc3c2cccc3
InChI=1S/C16H23N/c1-2-17-16-12-6-5-8-14(16)11-10-13-7-3-4-9-15(13)16/h3-4,7,9,14,17H,2,5-6,8,10-12H2,1H3
DGBRGNBZYYODJF-UHFFFAOYSA-N
CSID:10439392, http://www.chemspider.com/Chemical-Structure.10439392.html (accessed 18:37, Apr 25, 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) = 4.43 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 322.67 (Adapted Stein & Brown method) Melting Pt (deg C): 96.92 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000116 (Modified Grain method) Subcooled liquid VP: 0.000581 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): 51.81 log Kow used: 4.43 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 23.6 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.09E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.757E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.43 (KowWin est) Log Kaw used: -4.068 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.498 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6629 Biowin2 (Non-Linear Model) : 0.4293 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4298 (weeks-months) Biowin4 (Primary Survey Model) : 3.3381 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2688 Biowin6 (MITI Non-Linear Model): 0.1068 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4386 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): 0.0775 Pa (0.000581 mm Hg) Log Koa (Koawin est ): 8.498 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.87E-005 Octanol/air (Koa) model: 7.73E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0014 Mackay model : 0.00309 Octanol/air (Koa) model: 0.00614 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 89.4901 E-12 cm3/molecule-sec Half-Life = 0.120 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.434 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00224 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.336E+004 Log Koc: 4.126 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 = 2.708 (BCF = 511.1) log Kow used: 4.43 (estimated) Volatilization from Water: Henry LC: 2.09E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 425.8 hours (17.74 days) Half-Life from Model Lake : 4772 hours (198.8 days) Removal In Wastewater Treatment: Total removal: 52.33 percent Total biodegradation: 0.49 percent Total sludge adsorption: 51.79 percent Total to Air: 0.05 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.114 2.87 1000 Water 15.5 900 1000 Soil 74.5 1.8e+003 1000 Sediment 9.9 8.1e+003 0 Persistence Time: 1.16e+003 hr
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