N-(2-Chloro-4-isothiocyanatophenyl)-1-hydroxy-2-naphthamide
c1ccc2c(c1)ccc(c2O)C(=O)Nc3ccc(cc3Cl)N=C=S
InChI=1S/C18H11ClN2O2S/c19-15-9-12(20-10-24)6-8-16(15)21-18(23)14-7-5-11-3-1-2-4-13(11)17(14)22/h1-9,22H,(H,21,23)
KCFHCMVMIBEPIJ-UHFFFAOYSA-N
CSID:150227, http://www.chemspider.com/Chemical-Structure.150227.html (accessed 18:23, Dec 11, 2023)
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) = 5.89 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 569.87 (Adapted Stein & Brown method) Melting Pt (deg C): 245.24 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.68E-013 (Modified Grain method) Subcooled liquid VP: 4.1E-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): 0.2053 log Kow used: 5.89 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.40106 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Thiocyanates Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.68E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.820E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.89 (KowWin est) Log Kaw used: -10.163 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.053 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7222 Biowin2 (Non-Linear Model) : 0.3905 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2107 (months ) Biowin4 (Primary Survey Model) : 3.4156 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0724 Biowin6 (MITI Non-Linear Model): 0.0041 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9122 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): 5.47E-009 Pa (4.1E-011 mm Hg) Log Koa (Koawin est ): 16.053 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 549 Octanol/air (Koa) model: 2.77E+003 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 = 50.0455 E-12 cm3/molecule-sec Half-Life = 0.214 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.565 Hrs 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 : 5156 Log Koc: 3.712 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 = 3.836 (BCF = 6852) log Kow used: 5.89 (estimated) Volatilization from Water: Henry LC: 1.68E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.565E+008 hours (2.735E+007 days) Half-Life from Model Lake : 7.161E+009 hours (2.984E+008 days) Removal In Wastewater Treatment: Total removal: 91.62 percent Total biodegradation: 0.77 percent Total sludge adsorption: 90.86 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 0.0381 5.13 1000 Water 3.13 1.44e+003 1000 Soil 44.2 2.88e+003 1000 Sediment 52.6 1.3e+004 0 Persistence Time: 4.05e+003 hr
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