Try beta.chemspider
2,2'-[1,2-Ethanediylbis(methylimino)]diethanethiol
CN(CCN(C)CCS)CCS
InChI=1S/C8H20N2S2/c1-9(5-7-11)3-4-10(2)6-8-12/h11-12H,3-8H2,1-2H3
IKSKPHCIYZLPDR-UHFFFAOYSA-N
CSID:4417879, http://www.chemspider.com/Chemical-Structure.4417879.html (accessed 07:35, Apr 29, 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) = 0.61 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 290.78 (Adapted Stein & Brown method) Melting Pt (deg C): 50.37 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00186 (Modified Grain method) Subcooled liquid VP: 0.00318 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): 1.227e+005 log Kow used: 0.61 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 72058 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Thiols(mercaptans) Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.34E-011 atm-m3/mole Group Method: 3.88E-012 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 4.156E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.61 (KowWin est) Log Kaw used: -8.661 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.271 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2378 Biowin2 (Non-Linear Model) : 0.0122 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2291 (months ) Biowin4 (Primary Survey Model) : 2.9711 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2199 Biowin6 (MITI Non-Linear Model): 0.0722 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3168 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): 0.424 Pa (0.00318 mm Hg) Log Koa (Koawin est ): 9.271 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.08E-006 Octanol/air (Koa) model: 0.000458 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000256 Mackay model : 0.000566 Octanol/air (Koa) model: 0.0354 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 260.1873 E-12 cm3/molecule-sec Half-Life = 0.041 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 29.598 Min Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.000411 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 813 Log Koc: 2.910 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: 0.61 (estimated) Volatilization from Water: Henry LC: 3.88E-012 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 2.178E+008 hours (9.076E+006 days) Half-Life from Model Lake : 2.376E+009 hours (9.901E+007 days) Removal In Wastewater Treatment: Total removal: 1.86 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.77 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 4.34e-005 0.987 1000 Water 46.7 1.44e+003 1000 Soil 53.2 2.88e+003 1000 Sediment 0.0945 1.3e+004 0 Persistence Time: 1.22e+003 hr
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