Try beta.chemspider
- Charge
- 1 of 1 defined stereocentres
1-[(2S)-1-(2-Fluorophenyl)-2-propanyl]-4-phenylpiperazin-1-ium
Fc1ccccc1C[C@@H]([NH+]3CCN(c2ccccc2)CC3)C
InChI=1S/C19H23FN2/c1-16(15-17-7-5-6-10-19(17)20)21-11-13-22(14-12-21)18-8-3-2-4-9-18/h2-10,16H,11-15H2,1H3/p+1/t16-/m0/s1
HESNJCULOIZPRG-INIZCTEOSA-O
CSID:5312012, http://www.chemspider.com/Chemical-Structure.5312012.html (accessed 15:42, Jun 16, 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
No predicted properties have been calculated for this compound.
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): 377.86 (Adapted Stein & Brown method) Melting Pt (deg C): 139.63 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.99E-006 (Modified Grain method) Subcooled liquid VP: 2.85E-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): 24.65 log Kow used: 4.35 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 56.664 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.13E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.170E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.35 (KowWin est) Log Kaw used: -6.773 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.123 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.4323 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5704 (recalcitrant) Biowin4 (Primary Survey Model) : 2.7910 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2810 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.8016 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): 0.0038 Pa (2.85E-005 mm Hg) Log Koa (Koawin est ): 11.123 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000789 Octanol/air (Koa) model: 0.0326 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0277 Mackay model : 0.0594 Octanol/air (Koa) model: 0.723 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 281.7743 E-12 cm3/molecule-sec Half-Life = 0.038 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 27.331 Min Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0436 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 8.601E+004 Log Koc: 4.935 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 = 2.649 (BCF = 445.9) log Kow used: 4.35 (estimated) Volatilization from Water: Henry LC: 4.13E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.449E+005 hours (1.02E+004 days) Half-Life from Model Lake : 2.672E+006 hours (1.113E+005 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 0.00394 0.911 1000 Water 4.71 4.32e+003 1000 Soil 90.3 8.64e+003 1000 Sediment 4.96 3.89e+004 0 Persistence Time: 6.28e+003 hr
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