Try beta.chemspider
2-Cyanobenzyl thiocyanate
c1ccc(c(c1)CSC#N)C#N
InChI=1S/C9H6N2S/c10-5-8-3-1-2-4-9(8)6-12-7-11/h1-4H,6H2
BSJFJTIHGQNAHQ-UHFFFAOYSA-N
CSID:2030074, http://www.chemspider.com/Chemical-Structure.2030074.html (accessed 18:41, Apr 27, 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) = 1.98 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 336.00 (Adapted Stein & Brown method) Melting Pt (deg C): 101.94 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.03E-005 (Modified Grain method) Subcooled liquid VP: 0.000283 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): 649.1 log Kow used: 1.98 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 104.64 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.42E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.776E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.98 (KowWin est) Log Kaw used: -5.854 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.834 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9716 Biowin2 (Non-Linear Model) : 0.9944 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7318 (weeks-months) Biowin4 (Primary Survey Model) : 3.5312 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2427 Biowin6 (MITI Non-Linear Model): 0.1285 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4470 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): 0.0377 Pa (0.000283 mm Hg) Log Koa (Koawin est ): 7.834 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.95E-005 Octanol/air (Koa) model: 1.67E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00286 Mackay model : 0.00632 Octanol/air (Koa) model: 0.00134 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 8.1407 E-12 cm3/molecule-sec Half-Life = 1.314 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 15.767 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00459 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1067 Log Koc: 3.028 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 = 0.825 (BCF = 6.684) log Kow used: 1.98 (estimated) Volatilization from Water: Henry LC: 3.42E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.26E+004 hours (941.6 days) Half-Life from Model Lake : 2.466E+005 hours (1.028E+004 days) Removal In Wastewater Treatment: Total removal: 2.23 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.13 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 0.267 31.5 1000 Water 25 900 1000 Soil 74.6 1.8e+003 1000 Sediment 0.0943 8.1e+003 0 Persistence Time: 1.23e+003 hr
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