Try beta.chemspider
1,2-Diisothiocyanatoethyl acetate
CC(=O)OC(CN=C=S)N=C=S
InChI=1S/C6H6N2O2S2/c1-5(9)10-6(8-4-12)2-7-3-11/h6H,2H2,1H3
ZAEAKDFYKQLQHV-UHFFFAOYSA-N
CSID:2755929, http://www.chemspider.com/Chemical-Structure.2755929.html (accessed 16:24, May 21, 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) = 1.73 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 295.57 (Adapted Stein & Brown method) Melting Pt (deg C): 73.20 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000864 (Modified Grain method) Subcooled liquid VP: 0.00247 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): 1432 log Kow used: 1.73 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3057.6 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Thiocyanates Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.27E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.606E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.73 (KowWin est) Log Kaw used: -3.471 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 5.201 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8254 Biowin2 (Non-Linear Model) : 0.9855 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8924 (weeks ) Biowin4 (Primary Survey Model) : 3.7849 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4533 Biowin6 (MITI Non-Linear Model): 0.3734 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.7885 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): 0.329 Pa (0.00247 mm Hg) Log Koa (Koawin est ): 5.201 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 9.11E-006 Octanol/air (Koa) model: 3.9E-008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000329 Mackay model : 0.000728 Octanol/air (Koa) model: 3.12E-006 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 5.0089 E-12 cm3/molecule-sec Half-Life = 2.135 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 25.625 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.000529 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 10 Log Koc: 1.000 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 9.082E-002 L/mol-sec Kb Half-Life at pH 8: 88.325 days Kb Half-Life at pH 7: 2.418 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.629 (BCF = 4.252) log Kow used: 1.73 (estimated) Volatilization from Water: Henry LC: 8.27E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 102.1 hours (4.256 days) Half-Life from Model Lake : 1233 hours (51.39 days) Removal In Wastewater Treatment: Total removal: 2.52 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.96 percent Total to Air: 0.46 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 3.78 51.2 1000 Water 34.4 360 1000 Soil 61.7 720 1000 Sediment 0.0948 3.24e+003 0 Persistence Time: 402 hr
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