Try beta.chemspider
- 2 of 2 defined stereocentres
9-{3-[(3R,5S)-3,5-Dimethyl-1-piperazinyl]propyl}-9H-carbazole
C[C@@H]1CN(C[C@@H](N1)C)CCCn2c3ccccc3c4c2cccc4
InChI=1S/C21H27N3/c1-16-14-23(15-17(2)22-16)12-7-13-24-20-10-5-3-8-18(20)19-9-4-6-11-21(19)24/h3-6,8-11,16-17,22H,7,12-15H2,1-2H3/t16-,17+
GUDVQJXODNJRIJ-CALCHBBNSA-N
CSID:48221, http://www.chemspider.com/Chemical-Structure.48221.html (accessed 11:06, May 13, 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) = 4.24 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 451.62 (Adapted Stein & Brown method) Melting Pt (deg C): 190.00 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.37E-009 (Modified Grain method) Subcooled liquid VP: 4.48E-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): 1.752 log Kow used: 4.24 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 54.471 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.53E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.021E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.24 (KowWin est) Log Kaw used: -10.204 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.444 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3378 Biowin2 (Non-Linear Model) : 0.0075 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0036 (months ) Biowin4 (Primary Survey Model) : 2.8512 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1015 Biowin6 (MITI Non-Linear Model): 0.0020 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.1421 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): 5.97E-005 Pa (4.48E-007 mm Hg) Log Koa (Koawin est ): 14.444 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0502 Octanol/air (Koa) model: 68.2 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.645 Mackay model : 0.801 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 417.8670 E-12 cm3/molecule-sec Half-Life = 0.026 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 18.430 Min Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.723 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.153E+005 Log Koc: 5.333 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 = 2.561 (BCF = 364.3) log Kow used: 4.24 (estimated) Volatilization from Water: Henry LC: 1.53E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.861E+008 hours (2.859E+007 days) Half-Life from Model Lake : 7.485E+009 hours (3.119E+008 days) Removal In Wastewater Treatment: Total removal: 42.05 percent Total biodegradation: 0.41 percent Total sludge adsorption: 41.63 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 2.45e-005 0.614 1000 Water 8.16 1.44e+003 1000 Soil 87.5 2.88e+003 1000 Sediment 4.37 1.3e+004 0 Persistence Time: 2.99e+003 hr
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