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- Double-bond stereo
N-Allyl-4-(2-{[(2,6-dioxo-4-phenylcyclohexylidene)methyl]amino}ethyl)-1-piperazinecarbothioamide
C=CCNC(=S)N1CCN(CC1)CCNC=C2C(=O)CC(CC2=O)c3ccccc3
InChI=1S/C23H30N4O2S/c1-2-8-25-23(30)27-13-11-26(12-14-27)10-9-24-17-20-21(28)15-19(16-22(20)29)18-6-4-3-5-7-18/h2-7,17,19,24H,1,8-16H2,(H,25,30)/b20-17-
JPHYBVDVIBBMRA-JZJYNLBNSA-N
CSID:2160441, http://www.chemspider.com/Chemical-Structure.2160441.html (accessed 12:55, May 21, 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) = 0.82 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 573.39 (Adapted Stein & Brown method) Melting Pt (deg C): 246.88 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.42E-012 (Modified Grain method) Subcooled liquid VP: 3.63E-010 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): 4229 log Kow used: 0.82 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 139.63 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.83E-021 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.885E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.82 (KowWin est) Log Kaw used: -18.937 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.757 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8996 Biowin2 (Non-Linear Model) : 0.4999 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8741 (months ) Biowin4 (Primary Survey Model) : 3.0849 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0763 Biowin6 (MITI Non-Linear Model): 0.0092 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.6897 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): 4.84E-008 Pa (3.63E-010 mm Hg) Log Koa (Koawin est ): 19.757 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 62 Octanol/air (Koa) model: 1.4E+007 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 = 413.2390 E-12 cm3/molecule-sec Half-Life = 0.026 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 18.636 Min Ozone Reaction: OVERALL Ozone Rate Constant = 1.375000 E-17 cm3/molecule-sec Half-Life = 0.833 Days (at 7E11 mol/cm3) Half-Life = 20.003 Hrs 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 : 6116 Log Koc: 3.786 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 = 0.500 (BCF = 3.162) log Kow used: 0.82 (estimated) Volatilization from Water: Henry LC: 2.83E-021 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.273E+017 hours (1.78E+016 days) Half-Life from Model Lake : 4.661E+018 hours (1.942E+017 days) Removal In Wastewater Treatment: Total removal: 1.87 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.78 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 1.25e-010 0.602 1000 Water 45.1 1.44e+003 1000 Soil 54.8 2.88e+003 1000 Sediment 0.0936 1.3e+004 0 Persistence Time: 1.25e+003 hr
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