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2-[(Benzylsulfanyl)acetyl]-N-(1-naphthyl)hydrazinecarbothioamide
c1ccc(cc1)CSCC(=O)NNC(=S)Nc2cccc3c2cccc3
InChI=1S/C20H19N3OS2/c24-19(14-26-13-15-7-2-1-3-8-15)22-23-20(25)21-18-12-6-10-16-9-4-5-11-17(16)18/h1-12H,13-14H2,(H,22,24)(H2,21,23,25)
QSHSYOJKXQDPGI-UHFFFAOYSA-N
CSID:3666424, http://www.chemspider.com/Chemical-Structure.3666424.html (accessed 02:33, Jul 4, 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) = 4.15 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 600.12 (Adapted Stein & Brown method) Melting Pt (deg C): 259.37 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.01E-013 (Modified Grain method) Subcooled liquid VP: 7.32E-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): 1.135 log Kow used: 4.15 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.3408 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.92E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.890E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.15 (KowWin est) Log Kaw used: -14.392 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.542 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9042 Biowin2 (Non-Linear Model) : 0.8891 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3239 (weeks-months) Biowin4 (Primary Survey Model) : 3.5076 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.5769 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6401 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): 9.76E-009 Pa (7.32E-011 mm Hg) Log Koa (Koawin est ): 18.542 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 307 Octanol/air (Koa) model: 8.55E+005 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 = 287.7942 E-12 cm3/molecule-sec Half-Life = 0.037 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 26.759 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 : 2.99E+005 Log Koc: 5.476 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 = 2.496 (BCF = 313.6) log Kow used: 4.15 (estimated) Volatilization from Water: Henry LC: 9.92E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.153E+013 hours (4.803E+011 days) Half-Life from Model Lake : 1.258E+014 hours (5.24E+012 days) Removal In Wastewater Treatment: Total removal: 37.35 percent Total biodegradation: 0.38 percent Total sludge adsorption: 36.97 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 1.52e-005 0.892 1000 Water 10.7 900 1000 Soil 85.7 1.8e+003 1000 Sediment 3.59 8.1e+003 0 Persistence Time: 1.91e+003 hr
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