Try beta.chemspider
2,2',2'',2'''-(1,2-Ethanediyldinitrilo)tetraethanethiol
C(CN(CCS)CCS)N(CCS)CCS
InChI=1S/C10H24N2S4/c13-7-3-11(4-8-14)1-2-12(5-9-15)6-10-16/h13-16H,1-10H2
WXCADXMBJDSKDR-UHFFFAOYSA-N
CSID:2299816, http://www.chemspider.com/Chemical-Structure.2299816.html (accessed 07:00, Apr 26, 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) = 1.48 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 401.82 (Adapted Stein & Brown method) Melting Pt (deg C): 130.52 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.59E-007 (Modified Grain method) Subcooled liquid VP: 7.51E-006 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): 6827 log Kow used: 1.48 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 545.55 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 : 1.18E-013 atm-m3/mole Group Method: 2.68E-016 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 3.817E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.48 (KowWin est) Log Kaw used: -11.317 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.797 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1939 Biowin2 (Non-Linear Model) : 0.0033 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0254 (months ) Biowin4 (Primary Survey Model) : 2.8381 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1425 Biowin6 (MITI Non-Linear Model): 0.0283 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0537 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): 0.001 Pa (7.51E-006 mm Hg) Log Koa (Koawin est ): 12.797 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.003 Octanol/air (Koa) model: 1.54 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0976 Mackay model : 0.193 Octanol/air (Koa) model: 0.992 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 361.9473 E-12 cm3/molecule-sec Half-Life = 0.030 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 21.277 Min Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.145 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.033E+004 Log Koc: 4.014 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 = 0.436 (BCF = 2.727) log Kow used: 1.48 (estimated) Volatilization from Water: Henry LC: 2.68E-016 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 3.787E+012 hours (1.578E+011 days) Half-Life from Model Lake : 4.132E+013 hours (1.722E+012 days) Removal In Wastewater Treatment: Total removal: 1.97 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.87 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 2.77e-009 0.709 1000 Water 35 1.44e+003 1000 Soil 64.9 2.88e+003 1000 Sediment 0.089 1.3e+004 0 Persistence Time: 1.48e+003 hr
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