Try beta.chemspider
- Double-bond stereo
2,2'-[(E)-1,2-Ethenediyl]bis(5-isothiocyanatobenzenesulfonic acid)
c1cc(c(cc1N=C=S)S(=O)(=O)O)/C=C/c2ccc(cc2S(=O)(=O)O)N=C=S
InChI=1S/C16H10N2O6S4/c19-27(20,21)15-7-13(17-9-25)5-3-11(15)1-2-12-4-6-14(18-10-26)8-16(12)28(22,23)24/h1-8H,(H,19,20,21)(H,22,23,24)/b2-1+
YSCNMFDFYJUPEF-OWOJBTEDSA-N
CSID:4445228, http://www.chemspider.com/Chemical-Structure.4445228.html (accessed 04:16, Jul 8, 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) = 3.09 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 699.71 (Adapted Stein & Brown method) Melting Pt (deg C): 305.89 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.26E-020 (Modified Grain method) Subcooled liquid VP: 1.75E-017 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): 3.189 log Kow used: 3.09 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.4201e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Thiocyanates-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.67E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.363E-021 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.09 (KowWin est) Log Kaw used: -16.635 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.725 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0836 Biowin2 (Non-Linear Model) : 0.0041 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4792 (weeks-months) Biowin4 (Primary Survey Model) : 3.2352 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.5341 Biowin6 (MITI Non-Linear Model): 0.0002 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6372 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): 2.33E-015 Pa (1.75E-017 mm Hg) Log Koa (Koawin est ): 19.725 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.29E+009 Octanol/air (Koa) model: 1.3E+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 = 57.5399 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 65.1399 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 2.231 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 1.970 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 12.599999 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 25.199999 E-17 cm3/molecule-sec [Trans-] Half-Life = 2.183 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 1.091 Hrs (at 7E11 mol/cm3) [Trans-isomer] 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 : 2321 Log Koc: 3.366 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: 3.09 (estimated) Volatilization from Water: Henry LC: 5.67E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.201E+015 hours (9.173E+013 days) Half-Life from Model Lake : 2.402E+016 hours (1.001E+015 days) Removal In Wastewater Treatment: Total removal: 6.53 percent Total biodegradation: 0.13 percent Total sludge adsorption: 6.40 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 0.0543 1.47 1000 Water 17.9 900 1000 Soil 81.5 1.8e+003 1000 Sediment 0.5 8.1e+003 0 Persistence Time: 1.12e+003 hr
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