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N-Propyl-1-dodecanaminium
CCCCCCCCCCCC[NH2+]CCC
InChI=1S/C15H33N/c1-3-5-6-7-8-9-10-11-12-13-15-16-14-4-2/h16H,3-15H2,1-2H3/p+1
CEKFCJBSYYWXGY-UHFFFAOYSA-O
CSID:3546384, http://www.chemspider.com/Chemical-Structure.3546384.html (accessed 00:15, 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) = 6.21 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 290.68 (Adapted Stein & Brown method) Melting Pt (deg C): 47.19 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.002 (Modified Grain method) Subcooled liquid VP: 0.0032 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): 1.586 log Kow used: 6.21 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.3122 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.62E-004 atm-m3/mole Group Method: 1.17E-003 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 3.774E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.21 (KowWin est) Log Kaw used: -1.568 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.778 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9015 Biowin2 (Non-Linear Model) : 0.9389 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.0193 (weeks ) Biowin4 (Primary Survey Model) : 3.8320 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7120 Biowin6 (MITI Non-Linear Model): 0.7854 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.8744 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 0.427 Pa (0.0032 mm Hg) Log Koa (Koawin est ): 7.778 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.03E-006 Octanol/air (Koa) model: 1.47E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000254 Mackay model : 0.000562 Octanol/air (Koa) model: 0.00118 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 99.7177 E-12 cm3/molecule-sec Half-Life = 0.107 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.287 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.000408 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.83E+004 Log Koc: 4.583 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 = 2.583 (BCF = 382.8) log Kow used: 6.21 (estimated) Volatilization from Water: Henry LC: 0.00117 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 2.294 hours Half-Life from Model Lake : 151.5 hours (6.312 days) Removal In Wastewater Treatment: Total removal: 92.97 percent Total biodegradation: 0.76 percent Total sludge adsorption: 91.63 percent Total to Air: 0.58 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.151 2.58 1000 Water 5.94 360 1000 Soil 37.8 720 1000 Sediment 56.1 3.24e+003 0 Persistence Time: 916 hr
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