Propyl 4-{[(2-hexanoylhydrazino)carbonothioyl]amino}-4-oxobutanoate
CCCCCC(=O)NNC(=S)NC(=O)CCC(=O)OCCC
InChI=1S/C14H25N3O4S/c1-3-5-6-7-12(19)16-17-14(22)15-11(18)8-9-13(20)21-10-4-2/h3-10H2,1-2H3,(H,16,19)(H2,15,17,18,22)
CUIUXVFBDRQJGT-UHFFFAOYSA-N
CSID:4137087, http://www.chemspider.com/Chemical-Structure.4137087.html (accessed 07:54, Apr 18, 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) = 1.86 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 544.41 (Adapted Stein & Brown method) Melting Pt (deg C): 233.34 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.16E-011 (Modified Grain method) Subcooled liquid VP: 2.03E-009 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): 204.7 log Kow used: 1.86 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1230.6 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Hydrazines Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.90E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.471E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.86 (KowWin est) Log Kaw used: -11.110 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.970 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0825 Biowin2 (Non-Linear Model) : 0.9990 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8511 (weeks ) Biowin4 (Primary Survey Model) : 4.0730 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2197 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1711 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): 2.71E-007 Pa (2.03E-009 mm Hg) Log Koa (Koawin est ): 12.970 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 11.1 Octanol/air (Koa) model: 2.29 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.998 Mackay model : 0.999 Octanol/air (Koa) model: 0.995 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 87.2162 E-12 cm3/molecule-sec Half-Life = 0.123 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.472 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 147.7 Log Koc: 2.169 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.789E-002 L/mol-sec Kb Half-Life at pH 8: 211.730 days Kb Half-Life at pH 7: 5.797 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.736 (BCF = 5.442) log Kow used: 1.86 (estimated) Volatilization from Water: Henry LC: 1.9E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.61E+009 hours (2.337E+008 days) Half-Life from Model Lake : 6.12E+010 hours (2.55E+009 days) Removal In Wastewater Treatment: Total removal: 2.14 percent Total biodegradation: 0.09 percent Total sludge adsorption: 2.04 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 0.0025 2.94 1000 Water 24.5 360 1000 Soil 75.4 720 1000 Sediment 0.0752 3.24e+003 0 Persistence Time: 690 hr
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