N-sec-Butyl-1-(2-chlorophenyl)-N-(2-isothiocyanatoethyl)-3-isoquinolinecarboxamide
CCC(C)N(CCN=C=S)C(=O)c1cc2ccccc2c(n1)c3ccccc3Cl
InChI=1S/C23H22ClN3OS/c1-3-16(2)27(13-12-25-15-29)23(28)21-14-17-8-4-5-9-18(17)22(26-21)19-10-6-7-11-20(19)24/h4-11,14,16H,3,12-13H2,1-2H3
GYLZUFACRMEFHA-UHFFFAOYSA-N
CSID:2338685, http://www.chemspider.com/Chemical-Structure.2338685.html (accessed 11:44, Apr 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) = 6.29 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 576.67 (Adapted Stein & Brown method) Melting Pt (deg C): 248.41 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.12E-012 (Modified Grain method) Subcooled liquid VP: 2.98E-010 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): 0.009276 log Kow used: 6.29 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.064569 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Thiocyanates Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.02E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.735E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.29 (KowWin est) Log Kaw used: -12.380 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.670 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5734 Biowin2 (Non-Linear Model) : 0.0882 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0015 (months ) Biowin4 (Primary Survey Model) : 3.2762 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2440 Biowin6 (MITI Non-Linear Model): 0.0012 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2400 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): 3.97E-008 Pa (2.98E-010 mm Hg) Log Koa (Koawin est ): 18.670 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 75.5 Octanol/air (Koa) model: 1.15E+006 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 = 37.8443 E-12 cm3/molecule-sec Half-Life = 0.283 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.392 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 : 3.563E+005 Log Koc: 5.552 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 = 4.141 (BCF = 1.385e+004) log Kow used: 6.29 (estimated) Volatilization from Water: Henry LC: 1.02E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.182E+011 hours (4.925E+009 days) Half-Life from Model Lake : 1.289E+012 hours (5.372E+010 days) Removal In Wastewater Treatment: Total removal: 93.06 percent Total biodegradation: 0.77 percent Total sludge adsorption: 92.29 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 0.000122 6.78 1000 Water 1.84 1.44e+003 1000 Soil 46.7 2.88e+003 1000 Sediment 51.5 1.3e+004 0 Persistence Time: 5.63e+003 hr
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