Try beta.chemspider
- Charge
- 1 of 1 defined stereocentres
(2R)-3-[2,4-Bis(2-methyl-2-butanyl)phenoxy]-N,N-diethyl-2-hydroxy-1-propanaminium
CCC(C)(C)c1ccc(c(c1)C(C)(C)CC)OC[C@@H](C[NH+](CC)CC)O
InChI=1S/C23H41NO2/c1-9-22(5,6)18-13-14-21(20(15-18)23(7,8)10-2)26-17-19(25)16-24(11-3)12-4/h13-15,19,25H,9-12,16-17H2,1-8H3/p+1/t19-/m1/s1
JRSYMOFRAZNFNG-LJQANCHMSA-O
CSID:997555, http://www.chemspider.com/Chemical-Structure.997555.html (accessed 05:10, Jun 13, 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) = 6.51 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 416.60 (Adapted Stein & Brown method) Melting Pt (deg C): 155.35 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.8E-009 (Modified Grain method) Subcooled liquid VP: 6E-008 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): 0.1447 log Kow used: 6.51 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.71079 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.11E-010 atm-m3/mole Group Method: 7.92E-010 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 9.257E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.51 (KowWin est) Log Kaw used: -8.064 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.574 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2920 Biowin2 (Non-Linear Model) : 0.0115 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8185 (months ) Biowin4 (Primary Survey Model) : 2.9349 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3110 Biowin6 (MITI Non-Linear Model): 0.0634 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.5292 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): 8E-006 Pa (6E-008 mm Hg) Log Koa (Koawin est ): 14.574 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.375 Octanol/air (Koa) model: 92 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.931 Mackay model : 0.968 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 146.0612 E-12 cm3/molecule-sec Half-Life = 0.073 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.879 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.949 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.353E+004 Log Koc: 4.525 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 = 3.661 (BCF = 4577) log Kow used: 6.51 (estimated) Volatilization from Water: Henry LC: 7.92E-010 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 1.41E+006 hours (5.873E+004 days) Half-Life from Model Lake : 1.538E+007 hours (6.407E+005 days) Removal In Wastewater Treatment: Total removal: 93.45 percent Total biodegradation: 0.78 percent Total sludge adsorption: 92.67 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 0.0113 1.76 1000 Water 1.8 1.44e+003 1000 Soil 37.3 2.88e+003 1000 Sediment 60.8 1.3e+004 0 Persistence Time: 4.83e+003 hr
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