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3-[(6-Methylheptyl)oxy]-1-propanamine
CC(C)CCCCCOCCCN
InChI=1S/C11H25NO/c1-11(2)7-4-3-5-9-13-10-6-8-12/h11H,3-10,12H2,1-2H3
WNESQTLZVOTCIL-UHFFFAOYSA-N
CSID:98867, http://www.chemspider.com/Chemical-Structure.98867.html (accessed 01:30, May 3, 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) = 2.94 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 244.76 (Adapted Stein & Brown method) Melting Pt (deg C): 30.16 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.0313 (Modified Grain method) Subcooled liquid VP: 0.0348 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): 1585 log Kow used: 2.94 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1971.5 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.14E-006 atm-m3/mole Group Method: 2.50E-007 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 4.868E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.94 (KowWin est) Log Kaw used: -4.332 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.272 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4648 Biowin2 (Non-Linear Model) : 0.1223 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8010 (weeks ) Biowin4 (Primary Survey Model) : 3.6110 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5351 Biowin6 (MITI Non-Linear Model): 0.5252 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.6390 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): 4.64 Pa (0.0348 mm Hg) Log Koa (Koawin est ): 7.272 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.47E-007 Octanol/air (Koa) model: 4.59E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 2.34E-005 Mackay model : 5.17E-005 Octanol/air (Koa) model: 0.000367 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 60.7013 E-12 cm3/molecule-sec Half-Life = 0.176 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.114 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 3.75E-005 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 370.6 Log Koc: 2.569 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 = 1.566 (BCF = 36.78) log Kow used: 2.94 (estimated) Volatilization from Water: Henry LC: 2.5E-007 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 3207 hours (133.6 days) Half-Life from Model Lake : 3.51E+004 hours (1462 days) Removal In Wastewater Treatment: Total removal: 5.22 percent Total biodegradation: 0.12 percent Total sludge adsorption: 5.09 percent Total to Air: 0.01 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.383 4.23 1000 Water 24.9 360 1000 Soil 74.3 720 1000 Sediment 0.373 3.24e+003 0 Persistence Time: 474 hr
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