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N,N-Dimethyl-N'-(2,3,4,9-tetrahydro-1H-carbazol-6-ylmethyl)-1,3-propanediaminium
C[NH+](C)CCC[NH2+]Cc1ccc2c(c1)c3c([nH]2)CCCC3
InChI=1S/C18H27N3/c1-21(2)11-5-10-19-13-14-8-9-18-16(12-14)15-6-3-4-7-17(15)20-18/h8-9,12,19-20H,3-7,10-11,13H2,1-2H3/p+2
WAURTXILDBNJCD-UHFFFAOYSA-P
CSID:3383334, http://www.chemspider.com/Chemical-Structure.3383334.html (accessed 04:32, 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) = 3.75 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 424.68 (Adapted Stein & Brown method) Melting Pt (deg C): 166.37 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.24E-008 (Modified Grain method) Subcooled liquid VP: 2.07E-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): 95.34 log Kow used: 3.75 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 323.54 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]: 2.852E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.75 (KowWin est) Log Kaw used: -11.126 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.876 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) : -0.1425 Biowin6 (MITI Non-Linear Model): 0.0064 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9199 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): 0.000276 Pa (2.07E-006 mm Hg) Log Koa (Koawin est ): 14.876 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0109 Octanol/air (Koa) model: 185 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.282 Mackay model : 0.465 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 368.1206 E-12 cm3/molecule-sec Half-Life = 0.029 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 20.920 Min Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.374 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.791E+005 Log Koc: 5.446 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 = 2.187 (BCF = 153.9) log Kow used: 3.75 (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: 20.08 percent Total biodegradation: 0.24 percent Total sludge adsorption: 19.84 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 1.3e-006 0.697 1000 Water 8.81 1.44e+003 1000 Soil 89.8 2.88e+003 1000 Sediment 1.42 1.3e+004 0 Persistence Time: 2.88e+003 hr
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