- Charge
- 1 of 1 defined stereocentres
1-[(2R)-3-(9H-Carbazol-9-yl)-2-hydroxypropyl]piperazinediium
c1ccc2c(c1)c3ccccc3n2C[C@H](C[NH+]4CC[NH2+]CC4)O
InChI=1S/C19H23N3O/c23-15(13-21-11-9-20-10-12-21)14-22-18-7-3-1-5-16(18)17-6-2-4-8-19(17)22/h1-8,15,20,23H,9-14H2/p+2/t15-/m0/s1
WATOFYBPVZCCCL-HNNXBMFYSA-P
CSID:1461702, http://www.chemspider.com/Chemical-Structure.1461702.html (accessed 09:41, Mar 28, 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) = 1.86 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 467.84 (Adapted Stein & Brown method) Melting Pt (deg C): 197.58 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.69E-011 (Modified Grain method) Subcooled liquid VP: 1.77E-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): 219.6 log Kow used: 1.86 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 56048 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.17E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.987E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.86 (KowWin est) Log Kaw used: -14.887 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.747 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5023 Biowin2 (Non-Linear Model) : 0.0265 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1902 (months ) Biowin4 (Primary Survey Model) : 2.9981 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0092 Biowin6 (MITI Non-Linear Model): 0.0090 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.3609 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): 2.36E-007 Pa (1.77E-009 mm Hg) Log Koa (Koawin est ): 16.747 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 12.7 Octanol/air (Koa) model: 1.37E+004 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 = 403.5168 E-12 cm3/molecule-sec Half-Life = 0.027 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 19.085 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 : 4022 Log Koc: 3.604 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 = 0.084 (BCF = 1.213) log Kow used: 1.86 (estimated) Volatilization from Water: Henry LC: 3.17E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.249E+013 hours (1.354E+012 days) Half-Life from Model Lake : 3.544E+014 hours (1.477E+013 days) Removal In Wastewater Treatment: Total removal: 2.14 percent Total biodegradation: 0.09 percent Total sludge adsorption: 2.04 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 1.61e-007 0.636 1000 Water 26.3 1.44e+003 1000 Soil 73.6 2.88e+003 1000 Sediment 0.0891 1.3e+004 0 Persistence Time: 1.76e+003 hr
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