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- Charge
- 1 of 1 defined stereocentres
4-(4-Formylphenyl)-1-[(1R)-1-(4-isopropylphenyl)ethyl]piperazin-1-ium
C[C@H](c1ccc(cc1)C(C)C)[NH+]2CCN(CC2)c3ccc(cc3)C=O
InChI=1S/C22H28N2O/c1-17(2)20-6-8-21(9-7-20)18(3)23-12-14-24(15-13-23)22-10-4-19(16-25)5-11-22/h4-11,16-18H,12-15H2,1-3H3/p+1/t18-/m1/s1
CFQALIXALWMATD-GOSISDBHSA-O
CSID:1546903, http://www.chemspider.com/Chemical-Structure.1546903.html (accessed 04:25, May 10, 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) = 5.05 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 437.76 (Adapted Stein & Brown method) Melting Pt (deg C): 175.62 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.7E-008 (Modified Grain method) Subcooled liquid VP: 9.88E-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): 3.675 log Kow used: 5.05 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 30.109 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aldehydes Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.29E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.253E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.05 (KowWin est) Log Kaw used: -9.278 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.328 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5161 Biowin2 (Non-Linear Model) : 0.8238 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8935 (months ) Biowin4 (Primary Survey Model) : 2.9144 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0792 Biowin6 (MITI Non-Linear Model): 0.0257 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.7215 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): 0.000132 Pa (9.88E-007 mm Hg) Log Koa (Koawin est ): 14.328 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0228 Octanol/air (Koa) model: 52.2 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.451 Mackay model : 0.646 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 199.9261 E-12 cm3/molecule-sec Half-Life = 0.053 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.642 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.548 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.808E+004 Log Koc: 4.448 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 = 3.192 (BCF = 1554) log Kow used: 5.05 (estimated) Volatilization from Water: Henry LC: 1.29E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.325E+007 hours (3.469E+006 days) Half-Life from Model Lake : 9.082E+008 hours (3.784E+007 days) Removal In Wastewater Treatment: Total removal: 79.23 percent Total biodegradation: 0.69 percent Total sludge adsorption: 78.54 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 0.000102 1.28 1000 Water 5.97 1.44e+003 1000 Soil 73.7 2.88e+003 1000 Sediment 20.3 1.3e+004 0 Persistence Time: 3.56e+003 hr
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