Try beta.chemspider
- Charge
1-Methyl-4-{4-[(4-methylbenzoyl)amino]phenyl}piperazin-1-ium
O=C(c1ccc(cc1)C)Nc2ccc(cc2)N3CC[NH+](CC3)C
InChI=1S/C19H23N3O/c1-15-3-5-16(6-4-15)19(23)20-17-7-9-18(10-8-17)22-13-11-21(2)12-14-22/h3-10H,11-14H2,1-2H3,(H,20,23)/p+1
JRTDMSBYLHMMGH-UHFFFAOYSA-O
CSID:5326884, http://www.chemspider.com/Chemical-Structure.5326884.html (accessed 05:58, Apr 24, 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) = 3.01 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 483.76 (Adapted Stein & Brown method) Melting Pt (deg C): 205.01 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.77E-010 (Modified Grain method) Subcooled liquid VP: 7.05E-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): 29.09 log Kow used: 3.01 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 70.917 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.22E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.227E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.01 (KowWin est) Log Kaw used: -12.595 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.605 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4545 Biowin2 (Non-Linear Model) : 0.0716 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8767 (months ) Biowin4 (Primary Survey Model) : 2.9622 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0649 Biowin6 (MITI Non-Linear Model): 0.0069 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.5763 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): 9.4E-006 Pa (7.05E-008 mm Hg) Log Koa (Koawin est ): 15.605 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.319 Octanol/air (Koa) model: 989 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.92 Mackay model : 0.962 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 191.4426 E-12 cm3/molecule-sec Half-Life = 0.056 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.670 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.941 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 8610 Log Koc: 3.935 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 = 1.617 (BCF = 41.44) log Kow used: 3.01 (estimated) Volatilization from Water: Henry LC: 6.22E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.656E+011 hours (6.899E+009 days) Half-Life from Model Lake : 1.806E+012 hours (7.526E+010 days) Removal In Wastewater Treatment: Total removal: 5.78 percent Total biodegradation: 0.12 percent Total sludge adsorption: 5.65 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 5.69e-007 1.34 1000 Water 10.7 1.44e+003 1000 Soil 89.1 2.88e+003 1000 Sediment 0.273 1.3e+004 0 Persistence Time: 2.69e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight