Try beta.chemspider
- Charge
- 1 of 1 defined stereocentres
N,N-Dimethyl-N'-[(1R)-6-methyl-2,3,4,9-tetrahydro-1H-carbazol-1-yl]-1,3-propanediaminium
Cc1ccc2c(c1)c3c([nH]2)[C@@H](CCC3)[NH2+]CCC[NH+](C)C
InChI=1S/C18H27N3/c1-13-8-9-16-15(12-13)14-6-4-7-17(18(14)20-16)19-10-5-11-21(2)3/h8-9,12,17,19-20H,4-7,10-11H2,1-3H3/p+2/t17-/m1/s1
ABYBKVTTZUTOKN-QGZVFWFLSA-P
CSID:1519670, http://www.chemspider.com/Chemical-Structure.1519670.html (accessed 04:55, Jul 6, 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) = 3.32 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 421.32 (Adapted Stein & Brown method) Melting Pt (deg C): 163.95 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.33E-008 (Modified Grain method) Subcooled liquid VP: 2.51E-006 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): 221.9 log Kow used: 3.32 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 337.28 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.83E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.579E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.32 (KowWin est) Log Kaw used: -11.126 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.446 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6696 Biowin2 (Non-Linear Model) : 0.2683 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1883 (months ) Biowin4 (Primary Survey Model) : 3.0541 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0006 Biowin6 (MITI Non-Linear Model): 0.0143 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1294 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): 0.000335 Pa (2.51E-006 mm Hg) Log Koa (Koawin est ): 14.446 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00896 Octanol/air (Koa) model: 68.5 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.245 Mackay model : 0.418 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 380.6133 E-12 cm3/molecule-sec Half-Life = 0.028 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 20.233 Min Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.331 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.502E+005 Log Koc: 5.398 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 = 1.856 (BCF = 71.86) log Kow used: 3.32 (estimated) Volatilization from Water: Henry LC: 1.83E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.405E+009 hours (2.252E+008 days) Half-Life from Model Lake : 5.897E+010 hours (2.457E+009 days) Removal In Wastewater Treatment: Total removal: 9.54 percent Total biodegradation: 0.16 percent Total sludge adsorption: 9.39 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 1.26e-006 0.674 1000 Water 9.59 1.44e+003 1000 Soil 89.9 2.88e+003 1000 Sediment 0.525 1.3e+004 0 Persistence Time: 2.79e+003 hr
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