Try beta.chemspider
- 1 of 1 defined stereocentres
(8S)-N-{[1-(4-Aminobutyl)-1H-benzimidazol-2-yl]methyl}-N-(2-phenylethyl)-5,6,7,8-tetrahydro-8-quinolinamine
n1cccc5c1[C@@H](N(CCc2ccccc2)Cc4nc3ccccc3n4CCCCN)CCC5
InChI=1S/C29H35N5/c30-18-6-7-20-34-26-15-5-4-14-25(26)32-28(34)22-33(21-17-23-10-2-1-3-11-23)27-16-8-12-24-13-9-19-31-29(24)27/h1-5,9-11,13-15,19,27H,6-8,12,16-18,20-22,30H2/t27-/m0/s1
HVKJPDOKVCUJIJ-MHZLTWQESA-N
CSID:9830132, http://www.chemspider.com/Chemical-Structure.9830132.html (accessed 16:17, Jul 7, 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) = 4.66 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 640.72 (Adapted Stein & Brown method) Melting Pt (deg C): 278.33 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1E-014 (Modified Grain method) Subcooled liquid VP: 6.3E-012 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): 29.83 log Kow used: 4.66 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.8371 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.00E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.001E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.66 (KowWin est) Log Kaw used: -15.388 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.048 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5630 Biowin2 (Non-Linear Model) : 0.0380 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6245 (recalcitrant) Biowin4 (Primary Survey Model) : 2.7976 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.5142 Biowin6 (MITI Non-Linear Model): 0.0003 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6753 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): 8.4E-010 Pa (6.3E-012 mm Hg) Log Koa (Koawin est ): 20.048 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.57E+003 Octanol/air (Koa) model: 2.74E+007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 243.7506 E-12 cm3/molecule-sec Half-Life = 0.044 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.527 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.29E+008 Log Koc: 8.111 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 = 2.892 (BCF = 779.4) log Kow used: 4.66 (estimated) Volatilization from Water: Henry LC: 1E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.247E+014 hours (5.196E+012 days) Half-Life from Model Lake : 1.36E+015 hours (5.668E+013 days) Removal In Wastewater Treatment: Total removal: 64.10 percent Total biodegradation: 0.58 percent Total sludge adsorption: 63.52 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 4.36e-006 1.05 1000 Water 3.4 4.32e+003 1000 Soil 89 8.64e+003 1000 Sediment 7.58 3.89e+004 0 Persistence Time: 8.79e+003 hr
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