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N-(4-{[2-(2-Thienylcarbonyl)hydrazino]carbonyl}phenyl)cyclohexanecarboxamide
c1cc(sc1)C(=O)NNC(=O)c2ccc(cc2)NC(=O)C3CCCCC3
InChI=1S/C19H21N3O3S/c23-17(13-5-2-1-3-6-13)20-15-10-8-14(9-11-15)18(24)21-22-19(25)16-7-4-12-26-16/h4,7-13H,1-3,5-6H2,(H,20,23)(H,21,24)(H,22,25)
SFZNWSLREZKBIE-UHFFFAOYSA-N
CSID:875071, http://www.chemspider.com/Chemical-Structure.875071.html (accessed 14:19, May 11, 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) = 3.41 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 674.67 (Adapted Stein & Brown method) Melting Pt (deg C): 294.19 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8E-016 (Modified Grain method) Subcooled liquid VP: 7.92E-013 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): 5.575 log Kow used: 3.41 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1275.4 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Thiophenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.06E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.014E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.41 (KowWin est) Log Kaw used: -15.363 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.773 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7809 Biowin2 (Non-Linear Model) : 0.6048 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3241 (weeks-months) Biowin4 (Primary Survey Model) : 3.5172 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4707 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9604 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): 1.06E-010 Pa (7.92E-013 mm Hg) Log Koa (Koawin est ): 18.773 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.84E+004 Octanol/air (Koa) model: 1.46E+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 = 46.4075 E-12 cm3/molecule-sec Half-Life = 0.230 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.766 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 : 2246 Log Koc: 3.351 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 = 1.929 (BCF = 84.86) log Kow used: 3.41 (estimated) Volatilization from Water: Henry LC: 1.06E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.065E+014 hours (4.436E+012 days) Half-Life from Model Lake : 1.161E+015 hours (4.839E+013 days) Removal In Wastewater Treatment: Total removal: 11.14 percent Total biodegradation: 0.17 percent Total sludge adsorption: 10.97 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 0.000193 5.53 1000 Water 11.8 900 1000 Soil 87.5 1.8e+003 1000 Sediment 0.689 8.1e+003 0 Persistence Time: 1.83e+003 hr
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