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N-{2-[2-(2-Allyl-4-methylphenoxy)ethoxy]ethyl}-3-methoxy-1-propanaminium
O(c1ccc(cc1C\C=C)C)CCOCC[NH2+]CCCOC
InChI=1S/C18H29NO3/c1-4-6-17-15-16(2)7-8-18(17)22-14-13-21-12-10-19-9-5-11-20-3/h4,7-8,15,19H,1,5-6,9-14H2,2-3H3/p+1
BTKLOEAMSJEBDB-UHFFFAOYSA-O
CSID:5706695, http://www.chemspider.com/Chemical-Structure.5706695.html (accessed 14:18, May 19, 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) = 3.44 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 382.72 (Adapted Stein & Brown method) Melting Pt (deg C): 136.04 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.66E-006 (Modified Grain method) Subcooled liquid VP: 2.18E-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): 129.9 log Kow used: 3.44 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 162.26 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.90E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.169E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.44 (KowWin est) Log Kaw used: -8.698 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.138 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3015 Biowin2 (Non-Linear Model) : 0.0240 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3191 (weeks-months) Biowin4 (Primary Survey Model) : 3.3680 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4043 Biowin6 (MITI Non-Linear Model): 0.1334 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2212 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): 0.00291 Pa (2.18E-005 mm Hg) Log Koa (Koawin est ): 12.138 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00103 Octanol/air (Koa) model: 0.337 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0359 Mackay model : 0.0763 Octanol/air (Koa) model: 0.964 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 196.4533 E-12 cm3/molecule-sec Half-Life = 0.054 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.653 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.200000 E-17 cm3/molecule-sec Half-Life = 0.955 Days (at 7E11 mol/cm3) Half-Life = 22.920 Hrs Fraction sorbed to airborne particulates (phi): 0.0561 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 855.5 Log Koc: 2.932 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 = 1.951 (BCF = 89.29) log Kow used: 3.44 (estimated) Volatilization from Water: Henry LC: 4.9E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.095E+007 hours (8.729E+005 days) Half-Life from Model Lake : 2.286E+008 hours (9.523E+006 days) Removal In Wastewater Treatment: Total removal: 11.74 percent Total biodegradation: 0.17 percent Total sludge adsorption: 11.56 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 0.000377 1.24 1000 Water 11.7 900 1000 Soil 87.5 1.8e+003 1000 Sediment 0.739 8.1e+003 0 Persistence Time: 1.83e+003 hr
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