Try beta.chemspider
1-Amino-2-hexadecanol
CCCCCCCCCCCCCCC(CN)O
InChI=1S/C16H35NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16(18)15-17/h16,18H,2-15,17H2,1H3
QJARJRBYFJRFGX-UHFFFAOYSA-N
CSID:13522635, http://www.chemspider.com/Chemical-Structure.13522635.html (accessed 10:49, May 4, 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) = 5.19 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 351.48 (Adapted Stein & Brown method) Melting Pt (deg C): 108.78 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.12E-007 (Modified Grain method) Subcooled liquid VP: 4.73E-006 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): 8.098 log Kow used: 5.19 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 7.223 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.94E-008 atm-m3/mole Group Method: 2.08E-008 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 2.979E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.19 (KowWin est) Log Kaw used: -6.101 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.291 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0460 Biowin2 (Non-Linear Model) : 0.9684 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.1130 (weeks ) Biowin4 (Primary Survey Model) : 3.9181 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7822 Biowin6 (MITI Non-Linear Model): 0.8513 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.9468 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): 0.000631 Pa (4.73E-006 mm Hg) Log Koa (Koawin est ): 11.291 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00476 Octanol/air (Koa) model: 0.048 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.147 Mackay model : 0.276 Octanol/air (Koa) model: 0.793 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 60.3693 E-12 cm3/molecule-sec Half-Life = 0.177 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.126 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.211 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4606 Log Koc: 3.663 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 = 2.296 (BCF = 197.7) log Kow used: 5.19 (estimated) Volatilization from Water: Henry LC: 2.08E-008 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 4.517E+004 hours (1882 days) Half-Life from Model Lake : 4.929E+005 hours (2.054E+004 days) Removal In Wastewater Treatment: Total removal: 82.88 percent Total biodegradation: 0.71 percent Total sludge adsorption: 82.17 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 0.159 4.25 1000 Water 13.9 360 1000 Soil 62.1 720 1000 Sediment 23.8 3.24e+003 0 Persistence Time: 748 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight