1-[4-(1-Pyrrolidinyl)-2-butyn-1-yl]-2-pyrrolidinethione
C1CCN(C1)CC#CCN2CCCC2=S
InChI=1S/C12H18N2S/c15-12-6-5-11-14(12)10-4-3-9-13-7-1-2-8-13/h1-2,5-11H2
CRWAPXZJXYKQTC-UHFFFAOYSA-N
CSID:21375210, http://www.chemspider.com/Chemical-Structure.21375210.html (accessed 19:07, Apr 19, 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) = 1.06 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 365.26 (Adapted Stein & Brown method) Melting Pt (deg C): 142.65 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.69E-006 (Modified Grain method) Subcooled liquid VP: 5.72E-005 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): 4151 log Kow used: 1.06 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 10190 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Propargyl Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.02E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.601E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.06 (KowWin est) Log Kaw used: -7.380 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.440 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6466 Biowin2 (Non-Linear Model) : 0.5793 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3988 (weeks-months) Biowin4 (Primary Survey Model) : 3.4444 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3294 Biowin6 (MITI Non-Linear Model): 0.2088 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.5948 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): 0.00763 Pa (5.72E-005 mm Hg) Log Koa (Koawin est ): 8.440 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000393 Octanol/air (Koa) model: 6.76E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.014 Mackay model : 0.0305 Octanol/air (Koa) model: 0.00538 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 200.5031 E-12 cm3/molecule-sec Half-Life = 0.053 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.640 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.003000 E-17 cm3/molecule-sec Half-Life = 382.000 Days (at 7E11 mol/cm3) Fraction sorbed to airborne particulates (phi): 0.0223 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 654.3 Log Koc: 2.816 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 = 0.117 (BCF = 1.309) log Kow used: 1.06 (estimated) Volatilization from Water: Henry LC: 1.02E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.559E+005 hours (3.566E+004 days) Half-Life from Model Lake : 9.337E+006 hours (3.891E+005 days) Removal In Wastewater Treatment: Total removal: 1.89 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.80 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 0.0117 1.28 1000 Water 40.9 900 1000 Soil 59 1.8e+003 1000 Sediment 0.0874 8.1e+003 0 Persistence Time: 985 hr
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