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2-(Diethylamino)ethyl 4-isothiocyanatobenzoate
CCN(CC)CCOC(=O)c1ccc(cc1)N=C=S
InChI=1S/C14H18N2O2S/c1-3-16(4-2)9-10-18-14(17)12-5-7-13(8-6-12)15-11-19/h5-8H,3-4,9-10H2,1-2H3
OEWIYUQCPIHWHB-UHFFFAOYSA-N
CSID:115876, http://www.chemspider.com/Chemical-Structure.115876.html (accessed 18:39, Apr 25, 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) = 3.84 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 372.13 (Adapted Stein & Brown method) Melting Pt (deg C): 130.16 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.47E-006 (Modified Grain method) Subcooled liquid VP: 3.92E-005 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): 86.87 log Kow used: 3.84 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 126.17 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Esters Thiocyanates Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.84E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.463E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.84 (KowWin est) Log Kaw used: -6.622 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.462 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5839 Biowin2 (Non-Linear Model) : 0.7135 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4694 (weeks-months) Biowin4 (Primary Survey Model) : 3.3871 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3742 Biowin6 (MITI Non-Linear Model): 0.1589 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5038 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): 0.00523 Pa (3.92E-005 mm Hg) Log Koa (Koawin est ): 10.462 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000574 Octanol/air (Koa) model: 0.00711 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0203 Mackay model : 0.0439 Octanol/air (Koa) model: 0.363 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 96.7125 E-12 cm3/molecule-sec Half-Life = 0.111 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.327 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0321 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 545.6 Log Koc: 2.737 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 9.043E-004 L/mol-sec Kb Half-Life at pH 8: 24.288 years Kb Half-Life at pH 7: 242.880 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.260 (BCF = 182.1) log Kow used: 3.84 (estimated) Volatilization from Water: Henry LC: 5.84E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.673E+005 hours (6970 days) Half-Life from Model Lake : 1.825E+006 hours (7.604E+004 days) Removal In Wastewater Treatment: Total removal: 23.33 percent Total biodegradation: 0.27 percent Total sludge adsorption: 23.06 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 0.0313 2.65 1000 Water 12.9 900 1000 Soil 85 1.8e+003 1000 Sediment 2.09 8.1e+003 0 Persistence Time: 1.56e+003 hr
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