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2-(4'H-Spiro[cyclohexane-1,3'-isoquinolin]-1'-yl)pentanamide
CCCC(C1=NC2(CCCCC2)Cc3c1cccc3)C(=O)N
InChI=1S/C19H26N2O/c1-2-8-16(18(20)22)17-15-10-5-4-9-14(15)13-19(21-17)11-6-3-7-12-19/h4-5,9-10,16H,2-3,6-8,11-13H2,1H3,(H2,20,22)
QMCLDAYMXJVDHJ-UHFFFAOYSA-N
CSID:2202105, http://www.chemspider.com/Chemical-Structure.2202105.html (accessed 16:21, 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) = 6.13 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 454.14 (Adapted Stein & Brown method) Melting Pt (deg C): 191.17 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.02E-009 (Modified Grain method) Subcooled liquid VP: 3.88E-007 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): 0.07284 log Kow used: 6.13 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.30609 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.63E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.784E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.13 (KowWin est) Log Kaw used: -8.176 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.306 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6864 Biowin2 (Non-Linear Model) : 0.5784 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1985 (months ) Biowin4 (Primary Survey Model) : 3.4006 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1429 Biowin6 (MITI Non-Linear Model): 0.0767 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3630 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): 5.17E-005 Pa (3.88E-007 mm Hg) Log Koa (Koawin est ): 14.306 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.058 Octanol/air (Koa) model: 49.7 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.677 Mackay model : 0.823 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 24.0243 E-12 cm3/molecule-sec Half-Life = 0.445 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 5.343 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.75 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.988E+005 Log Koc: 5.475 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 = 4.021 (BCF = 1.049e+004) log Kow used: 6.13 (estimated) Volatilization from Water: Henry LC: 1.63E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.205E+006 hours (2.585E+005 days) Half-Life from Model Lake : 6.769E+007 hours (2.82E+006 days) Removal In Wastewater Treatment: Total removal: 92.64 percent Total biodegradation: 0.77 percent Total sludge adsorption: 91.86 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 0.00157 10.7 1000 Water 2.12 1.44e+003 1000 Soil 48.3 2.88e+003 1000 Sediment 49.6 1.3e+004 0 Persistence Time: 5.4e+003 hr
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