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- Double-bond stereo
(2E,2'E)-N,N'-(Disulfanediyldi-2,1-ethanediyl)bis(2-hexenamide)
CCC/C=C/C(=O)NCCSSCCNC(=O)/C=C/CCC
InChI=1S/C16H28N2O2S2/c1-3-5-7-9-15(19)17-11-13-21-22-14-12-18-16(20)10-8-6-4-2/h7-10H,3-6,11-14H2,1-2H3,(H,17,19)(H,18,20)/b9-7+,10-8+
HDSNHLKSQJFDSY-FIFLTTCUSA-N
CSID:4947855, http://www.chemspider.com/Chemical-Structure.4947855.html (accessed 02:08, 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) = 3.30 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 554.14 (Adapted Stein & Brown method) Melting Pt (deg C): 237.89 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.73E-012 (Modified Grain method) Subcooled liquid VP: 1.14E-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): 10.22 log Kow used: 3.30 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 112.81 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.99E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.542E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.30 (KowWin est) Log Kaw used: -10.486 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.786 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2207 Biowin2 (Non-Linear Model) : 0.9992 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9261 (weeks ) Biowin4 (Primary Survey Model) : 4.2997 (hours-days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3613 Biowin6 (MITI Non-Linear Model): 0.1130 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1804 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): 1.52E-007 Pa (1.14E-009 mm Hg) Log Koa (Koawin est ): 13.786 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 19.7 Octanol/air (Koa) model: 15 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 0.999 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 307.7518 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 313.0717 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 25.024 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 24.599 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 2.275000 E-17 cm3/molecule-sec [Trans-] Half-Life = 1.007 Days (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 725.379 Min (at 7E11 mol/cm3) [Trans-isomer] Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.773E+004 Log Koc: 4.443 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 = 1.839 (BCF = 68.96) log Kow used: 3.30 (estimated) Volatilization from Water: Henry LC: 7.99E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.36E+009 hours (5.667E+007 days) Half-Life from Model Lake : 1.484E+010 hours (6.182E+008 days) Removal In Wastewater Treatment: Total removal: 9.22 percent Total biodegradation: 0.15 percent Total sludge adsorption: 9.07 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 0.0141 0.806 1000 Water 17.8 360 1000 Soil 81.6 720 1000 Sediment 0.53 3.24e+003 0 Persistence Time: 699 hr
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