Try beta.chemspider
N-Butyl-5-(mesityloxy)-1-pentanamine
CCCCNCCCCCOc1c(cc(cc1C)C)C
InChI=1S/C18H31NO/c1-5-6-10-19-11-8-7-9-12-20-18-16(3)13-15(2)14-17(18)4/h13-14,19H,5-12H2,1-4H3
FJAVXMLDGVLBLO-UHFFFAOYSA-N
CSID:1683531, http://www.chemspider.com/Chemical-Structure.1683531.html (accessed 12:59, 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) = 6.15 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 359.47 (Adapted Stein & Brown method) Melting Pt (deg C): 116.93 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.68E-006 (Modified Grain method) Subcooled liquid VP: 7.86E-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): 0.9475 log Kow used: 6.15 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.41049 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.03E-007 atm-m3/mole Group Method: 2.50E-006 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 3.730E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.15 (KowWin est) Log Kaw used: -4.542 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.692 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1736 Biowin2 (Non-Linear Model) : 0.9975 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6261 (weeks-months) Biowin4 (Primary Survey Model) : 3.6313 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6518 Biowin6 (MITI Non-Linear Model): 0.5427 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3042 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): 0.0105 Pa (7.86E-005 mm Hg) Log Koa (Koawin est ): 10.692 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000286 Octanol/air (Koa) model: 0.0121 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0102 Mackay model : 0.0224 Octanol/air (Koa) model: 0.491 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 131.3682 E-12 cm3/molecule-sec Half-Life = 0.081 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.977 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0163 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 7.269E+004 Log Koc: 4.861 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 = 2.534 (BCF = 342.2) log Kow used: 6.15 (estimated) Volatilization from Water: Henry LC: 2.5E-006 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 391.8 hours (16.32 days) Half-Life from Model Lake : 4414 hours (183.9 days) Removal In Wastewater Treatment: Total removal: 92.70 percent Total biodegradation: 0.77 percent Total sludge adsorption: 91.92 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 0.0353 1.95 1000 Water 3.52 900 1000 Soil 33.6 1.8e+003 1000 Sediment 62.8 8.1e+003 0 Persistence Time: 2.59e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight