2-[(6-Chrysenylmethyl)amino]-2-methyl-1,3-propanediol
CC(CO)(CO)NCc1cc2c3ccccc3ccc2c4c1cccc4
InChI=1S/C23H23NO2/c1-23(14-25,15-26)24-13-17-12-22-18-7-3-2-6-16(18)10-11-21(22)20-9-5-4-8-19(17)20/h2-12,24-26H,13-15H2,1H3
SBRXTSOCZITGQG-UHFFFAOYSA-N
CSID:51449, http://www.chemspider.com/Chemical-Structure.51449.html (accessed 06:54, 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) = 4.61 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 554.21 (Adapted Stein & Brown method) Melting Pt (deg C): 237.92 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.54E-015 (Modified Grain method) Subcooled liquid VP: 1.1E-012 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): 0.6083 log Kow used: 4.61 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 13.865 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.91E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.140E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.61 (KowWin est) Log Kaw used: -12.796 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.406 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2131 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7687 (months ) Biowin4 (Primary Survey Model) : 2.7958 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2416 Biowin6 (MITI Non-Linear Model): 0.0374 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1400 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): 1.47E-010 Pa (1.1E-012 mm Hg) Log Koa (Koawin est ): 17.406 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.05E+004 Octanol/air (Koa) model: 6.25E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 204.4177 E-12 cm3/molecule-sec Half-Life = 0.052 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.628 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.154E+004 Log Koc: 4.062 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 = 2.197 (BCF = 157.2) log Kow used: 4.61 (estimated) Volatilization from Water: Henry LC: 3.91E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.783E+011 hours (1.16E+010 days) Half-Life from Model Lake : 3.036E+012 hours (1.265E+011 days) Removal In Wastewater Treatment: Total removal: 61.67 percent Total biodegradation: 0.56 percent Total sludge adsorption: 61.10 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 0.0124 1.26 1000 Water 8.96 1.44e+003 1000 Soil 79.6 2.88e+003 1000 Sediment 11.4 1.3e+004 0 Persistence Time: 2.49e+003 hr
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