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- Double-bond stereo
(2E)-N,N-Diethyl-2-(1-methyl-2-oxo-1,2-dihydro-3H-indol-3-ylidene)hydrazinecarbothioamide
CCN(CC)C(=S)N/N=C/1\c2ccccc2N(C1=O)C
InChI=1S/C14H18N4OS/c1-4-18(5-2)14(20)16-15-12-10-8-6-7-9-11(10)17(3)13(12)19/h6-9H,4-5H2,1-3H3,(H,16,20)/b15-12+
WZWKJOSHIMCMCE-NTCAYCPXSA-N
CSID:4587435, http://www.chemspider.com/Chemical-Structure.4587435.html (accessed 15:14, Apr 24, 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) = 2.64 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 443.22 (Adapted Stein & Brown method) Melting Pt (deg C): 186.07 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.5E-008 (Modified Grain method) Subcooled liquid VP: 7.24E-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): 77.77 log Kow used: 2.64 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 60.347 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.51E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.370E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.64 (KowWin est) Log Kaw used: -8.734 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.374 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0296 Biowin2 (Non-Linear Model) : 0.9862 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4490 (weeks-months) Biowin4 (Primary Survey Model) : 3.8396 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2344 Biowin6 (MITI Non-Linear Model): 0.0637 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8681 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): 9.65E-005 Pa (7.24E-007 mm Hg) Log Koa (Koawin est ): 11.374 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0311 Octanol/air (Koa) model: 0.0581 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.529 Mackay model : 0.713 Octanol/air (Koa) model: 0.823 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 162.1602 E-12 cm3/molecule-sec Half-Life = 0.066 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.792 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.621 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 462 Log Koc: 2.665 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 = 1.332 (BCF = 21.5) log Kow used: 2.64 (estimated) Volatilization from Water: Henry LC: 4.51E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.212E+007 hours (9.218E+005 days) Half-Life from Model Lake : 2.413E+008 hours (1.006E+007 days) Removal In Wastewater Treatment: Total removal: 3.56 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.46 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 0.000907 1.58 1000 Water 14.9 900 1000 Soil 84.9 1.8e+003 1000 Sediment 0.159 8.1e+003 0 Persistence Time: 1.68e+003 hr
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