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1-[3-(9H-Carbazol-9-yl)propyl]-4-phenylpiperazin-1-ium
c1cc(ccc1)N2CC[NH+](CC2)CCCn5c3ccccc3c4ccccc45
InChI=1S/C25H27N3/c1-2-9-21(10-3-1)27-19-17-26(18-20-27)15-8-16-28-24-13-6-4-11-22(24)23-12-5-7-14-25(23)28/h1-7,9-14H,8,15-20H2/p+1
IISXJCNRUSFNIM-UHFFFAOYSA-O
CSID:5365208, http://www.chemspider.com/Chemical-Structure.5365208.html (accessed 08:58, May 20, 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) = 5.74 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 502.53 (Adapted Stein & Brown method) Melting Pt (deg C): 213.78 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.32E-010 (Modified Grain method) Subcooled liquid VP: 2.37E-008 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): 0.04639 log Kow used: 5.74 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.56817 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.46E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.432E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.74 (KowWin est) Log Kaw used: -9.739 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.479 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0839 Biowin2 (Non-Linear Model) : 0.0008 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6402 (recalcitrant) Biowin4 (Primary Survey Model) : 2.4555 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3077 Biowin6 (MITI Non-Linear Model): 0.0010 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.8130 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): 3.16E-006 Pa (2.37E-008 mm Hg) Log Koa (Koawin est ): 15.479 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.949 Octanol/air (Koa) model: 740 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.972 Mackay model : 0.987 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 331.5172 E-12 cm3/molecule-sec Half-Life = 0.032 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 23.230 Min Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.979 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.101E+006 Log Koc: 6.491 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 = 3.723 (BCF = 5280) log Kow used: 5.74 (estimated) Volatilization from Water: Henry LC: 4.46E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.523E+008 hours (1.051E+007 days) Half-Life from Model Lake : 2.753E+009 hours (1.147E+008 days) Removal In Wastewater Treatment: Total removal: 90.65 percent Total biodegradation: 0.76 percent Total sludge adsorption: 89.89 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 0.000255 0.774 1000 Water 1.58 4.32e+003 1000 Soil 64.7 8.64e+003 1000 Sediment 33.7 3.89e+004 0 Persistence Time: 1.17e+004 hr
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