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8-Amino-2-cyano-3,3-dipropyl-6,7,8,9-tetrahydro-3H-benzo[e]indolium
CCC[N+]1(c2ccc3c(c2C=C1C#N)CC(CC3)N)CCC
InChI=1S/C19H26N3/c1-3-9-22(10-4-2)16(13-20)12-18-17-11-15(21)7-5-14(17)6-8-19(18)22/h6,8,12,15H,3-5,7,9-11,21H2,1-2H3/q+1
BCNTWAHMXIJUQK-UHFFFAOYSA-N
CSID:158796, http://www.chemspider.com/Chemical-Structure.158796.html (accessed 04:52, Apr 27, 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) = -0.12 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 426.62 (Adapted Stein & Brown method) Melting Pt (deg C): 174.76 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.21E-008 (Modified Grain method) Subcooled liquid VP: 1.86E-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): 9.003e+004 log Kow used: -0.12 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 14775 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.20E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.257E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.12 (KowWin est) Log Kaw used: -12.883 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.763 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0672 Biowin2 (Non-Linear Model) : 0.9896 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4861 (weeks-months) Biowin4 (Primary Survey Model) : 3.3981 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2259 Biowin6 (MITI Non-Linear Model): 0.0274 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3951 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): 0.000248 Pa (1.86E-006 mm Hg) Log Koa (Koawin est ): 12.763 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0121 Octanol/air (Koa) model: 1.42 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.304 Mackay model : 0.492 Octanol/air (Koa) model: 0.991 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 221.1035 E-12 cm3/molecule-sec Half-Life = 0.048 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.581 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 90.824997 E-17 cm3/molecule-sec Half-Life = 0.013 Days (at 7E11 mol/cm3) Half-Life = 18.169 Min Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.398 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.685E+005 Log Koc: 5.227 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 = 0.500 (BCF = 3.162) log Kow used: -0.12 (estimated) Volatilization from Water: Henry LC: 3.2E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.15E+011 hours (1.313E+010 days) Half-Life from Model Lake : 3.437E+012 hours (1.432E+011 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 7e-008 0.24 1000 Water 45.9 900 1000 Soil 54 1.8e+003 1000 Sediment 0.0888 8.1e+003 0 Persistence Time: 979 hr
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