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- Charge
- 1 of 1 defined stereocentres
1-{(2S)-2-Hydroxy-3-[2-(2-methyl-2-propanyl)phenoxy]propyl}-4-phenylpiperazin-1-ium
O(c1ccccc1C(C)(C)C)C[C@@H](O)C[NH+]3CCN(c2ccccc2)CC3
InChI=1S/C23H32N2O2/c1-23(2,3)21-11-7-8-12-22(21)27-18-20(26)17-24-13-15-25(16-14-24)19-9-5-4-6-10-19/h4-12,20,26H,13-18H2,1-3H3/p+1/t20-/m0/s1
PGIUSTBMMXLCJZ-FQEVSTJZSA-O
CSID:5350864, http://www.chemspider.com/Chemical-Structure.5350864.html (accessed 15:07, May 21, 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) = 4.35 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 467.11 (Adapted Stein & Brown method) Melting Pt (deg C): 197.23 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.86E-011 (Modified Grain method) Subcooled liquid VP: 1.86E-009 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): 9.387 log Kow used: 4.35 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 133.58 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.79E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.477E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.35 (KowWin est) Log Kaw used: -12.136 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.486 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3964 Biowin2 (Non-Linear Model) : 0.0381 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7869 (months ) Biowin4 (Primary Survey Model) : 2.7981 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0724 Biowin6 (MITI Non-Linear Model): 0.0145 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.8104 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): 2.48E-007 Pa (1.86E-009 mm Hg) Log Koa (Koawin est ): 16.486 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 12.1 Octanol/air (Koa) model: 7.52E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.998 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 309.6948 E-12 cm3/molecule-sec Half-Life = 0.035 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 24.867 Min Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 8689 Log Koc: 3.939 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 = 2.000 (BCF = 99.92) log Kow used: 4.35 (estimated) Volatilization from Water: Henry LC: 1.79E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.279E+010 hours (2.616E+009 days) Half-Life from Model Lake : 6.85E+011 hours (2.854E+010 days) Removal In Wastewater Treatment: Total removal: 47.97 percent Total biodegradation: 0.46 percent Total sludge adsorption: 47.51 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 5.02e-005 0.829 1000 Water 7.98 1.44e+003 1000 Soil 86.5 2.88e+003 1000 Sediment 5.55 1.3e+004 0 Persistence Time: 3.02e+003 hr
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