Try beta.chemspider
3-Thiocyanatoacrylic acid
C(=CSC#N)C(=O)O
InChI=1S/C4H3NO2S/c5-3-8-2-1-4(6)7/h1-2H,(H,6,7)
OQYPGQSDSUQZBM-UHFFFAOYSA-N
CSID:269061, http://www.chemspider.com/Chemical-Structure.269061.html (accessed 14:42, Jun 16, 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) = 0.56 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 297.03 (Adapted Stein & Brown method) Melting Pt (deg C): 78.71 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000704 (Modified Grain method) Subcooled liquid VP: 0.00228 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): 7.64e+004 log Kow used: 0.56 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.0732e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.76E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.566E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.56 (KowWin est) Log Kaw used: -7.628 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.188 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7588 Biowin2 (Non-Linear Model) : 0.8603 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.2784 (days-weeks ) Biowin4 (Primary Survey Model) : 4.0470 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5215 Biowin6 (MITI Non-Linear Model): 0.4973 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.8758 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 0.304 Pa (0.00228 mm Hg) Log Koa (Koawin est ): 8.188 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 9.87E-006 Octanol/air (Koa) model: 3.78E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000356 Mackay model : 0.000789 Octanol/air (Koa) model: 0.00302 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 20.2600 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 22.9200 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 6.335 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 5.600 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 0.087500 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 0.175000 E-17 cm3/molecule-sec [Trans-] Half-Life = 13.097 Days (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 6.549 Days (at 7E11 mol/cm3) [Trans-isomer] Fraction sorbed to airborne particulates (phi): 0.000573 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.428 Log Koc: 0.155 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: 0.56 (estimated) Volatilization from Water: Henry LC: 5.76E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.155E+006 hours (4.813E+004 days) Half-Life from Model Lake : 1.26E+007 hours (5.25E+005 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 0.0198 12.2 1000 Water 33.1 208 1000 Soil 66.8 416 1000 Sediment 0.0592 1.87e+003 0 Persistence Time: 391 hr
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