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N-{2-[Butyl(ethyl)amino]ethyl}-4-(2-phenyl-4,5,6,7-tetrahydro-1H-indol-1-yl)benzamide
CCCCN(CC)CCNC(=O)c1ccc(cc1)n2c(cc3c2CCCC3)c4ccccc4
InChI=1S/C29H37N3O/c1-3-5-20-31(4-2)21-19-30-29(33)24-15-17-26(18-16-24)32-27-14-10-9-13-25(27)22-28(32)23-11-7-6-8-12-23/h6-8,11-12,15-18,22H,3-5,9-10,13-14,19-21H2,1-2H3,(H,30,33)
RBWGJEHKVMJFRQ-UHFFFAOYSA-N
CSID:20340314, http://www.chemspider.com/Chemical-Structure.20340314.html (accessed 14:00, Jun 14, 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) = 7.24 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 631.38 (Adapted Stein & Brown method) Melting Pt (deg C): 273.97 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.01E-014 (Modified Grain method) Subcooled liquid VP: 1.11E-011 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): 0.001064 log Kow used: 7.24 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0087454 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.42E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.103E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.24 (KowWin est) Log Kaw used: -15.743 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 22.983 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8871 Biowin2 (Non-Linear Model) : 0.8781 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0804 (months ) Biowin4 (Primary Survey Model) : 3.2620 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2583 Biowin6 (MITI Non-Linear Model): 0.0020 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.3473 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): 1.48E-009 Pa (1.11E-011 mm Hg) Log Koa (Koawin est ): 22.983 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.03E+003 Octanol/air (Koa) model: 2.36E+010 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 = 314.2846 E-12 cm3/molecule-sec Half-Life = 0.034 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 24.504 Min Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! 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 : 3.5E+007 Log Koc: 7.544 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 = 4.476 (BCF = 2.992e+004) log Kow used: 7.24 (estimated) Volatilization from Water: Henry LC: 4.42E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.79E+014 hours (1.163E+013 days) Half-Life from Model Lake : 3.044E+015 hours (1.268E+014 days) Removal In Wastewater Treatment: Total removal: 93.93 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.15 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 1.51e-006 0.817 1000 Water 1.23 1.44e+003 1000 Soil 42.6 2.88e+003 1000 Sediment 56.1 1.3e+004 0 Persistence Time: 6.17e+003 hr
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