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1-{2-Hydroxy-3-[4-(2-methyl-2-propanyl)phenoxy]propyl}-4-methylpiperazinediium
CC(C)(C)c1ccc(cc1)OCC(C[NH+]2CC[NH+](CC2)C)O
InChI=1S/C18H30N2O2/c1-18(2,3)15-5-7-17(8-6-15)22-14-16(21)13-20-11-9-19(4)10-12-20/h5-8,16,21H,9-14H2,1-4H3/p+2
VKDWJPHTVIBFFE-UHFFFAOYSA-P
CSID:3930065, http://www.chemspider.com/Chemical-Structure.3930065.html (accessed 18:50, Jul 6, 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) = 2.22 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 394.56 (Adapted Stein & Brown method) Melting Pt (deg C): 150.33 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.42E-008 (Modified Grain method) Subcooled liquid VP: 2.67E-007 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): 1462 log Kow used: 2.22 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 42961 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.63E-015 atm-m3/mole Group Method: 4.55E-015 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 3.916E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.22 (KowWin est) Log Kaw used: -12.506 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.726 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2978 Biowin2 (Non-Linear Model) : 0.0156 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9021 (months ) Biowin4 (Primary Survey Model) : 2.8827 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2164 Biowin6 (MITI Non-Linear Model): 0.0469 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.6310 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): 3.56E-005 Pa (2.67E-007 mm Hg) Log Koa (Koawin est ): 14.726 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0843 Octanol/air (Koa) model: 131 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.753 Mackay model : 0.871 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 230.4048 E-12 cm3/molecule-sec Half-Life = 0.046 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.557 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.812 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1641 Log Koc: 3.215 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 = 0.358 (BCF = 2.28) log Kow used: 2.22 (estimated) Volatilization from Water: Henry LC: 4.55E-015 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 2.253E+011 hours (9.386E+009 days) Half-Life from Model Lake : 2.457E+012 hours (1.024E+011 days) Removal In Wastewater Treatment: Total removal: 2.51 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.41 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 1.37e-007 1.11 1000 Water 18.8 1.44e+003 1000 Soil 81.1 2.88e+003 1000 Sediment 0.1 1.3e+004 0 Persistence Time: 2.11e+003 hr
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