- Charge
- 1 of 1 defined stereocentres
(1S)-N-Benzyl-6-phenyl-2,3,4,9-tetrahydro-1H-carbazol-1-aminium
c32c(ccc(c1ccccc1)c2)nc4c3CCC[C@@H]4[NH2+]Cc5ccccc5
InChI=1S/C25H24N2/c1-3-8-18(9-4-1)17-26-24-13-7-12-21-22-16-20(19-10-5-2-6-11-19)14-15-23(22)27-25(21)24/h1-6,8-11,14-16,24,26-27H,7,12-13,17H2/p+1/t24-/m0/s1
JGESULKOTYJLJR-DEOSSOPVSA-O
CSID:5352478, http://www.chemspider.com/Chemical-Structure.5352478.html (accessed 03:45, Apr 19, 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) = 6.06 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 534.42 (Adapted Stein & Brown method) Melting Pt (deg C): 228.68 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.37E-011 (Modified Grain method) Subcooled liquid VP: 3.66E-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): 0.4102 log Kow used: 6.06 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.017972 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.17E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.680E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.06 (KowWin est) Log Kaw used: -10.320 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.380 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0444 Biowin2 (Non-Linear Model) : 0.9640 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4138 (weeks-months) Biowin4 (Primary Survey Model) : 3.3237 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2781 Biowin6 (MITI Non-Linear Model): 0.0028 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1269 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): 4.88E-007 Pa (3.66E-009 mm Hg) Log Koa (Koawin est ): 16.380 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.15 Octanol/air (Koa) model: 5.89E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.996 Mackay model : 0.998 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 306.0852 E-12 cm3/molecule-sec Half-Life = 0.035 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 25.160 Min Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.094E+007 Log Koc: 7.490 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 = 3.963 (BCF = 9191) log Kow used: 6.06 (estimated) Volatilization from Water: Henry LC: 1.17E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.395E+008 hours (3.915E+007 days) Half-Life from Model Lake : 1.025E+010 hours (4.27E+008 days) Removal In Wastewater Treatment: Total removal: 92.39 percent Total biodegradation: 0.77 percent Total sludge adsorption: 91.62 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 0.00153 0.839 1000 Water 3.16 900 1000 Soil 46.5 1.8e+003 1000 Sediment 50.4 8.1e+003 0 Persistence Time: 3.32e+003 hr
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