2-(4-Isothiocyanatobenzyl)-4,5-dihydro-1H-imidazole
c1cc(ccc1CC2=NCCN2)N=C=S
InChI=1S/C11H11N3S/c15-8-14-10-3-1-9(2-4-10)7-11-12-5-6-13-11/h1-4H,5-7H2,(H,12,13)
RUXDSTKVMLGBTO-UHFFFAOYSA-N
CSID:111593, http://www.chemspider.com/Chemical-Structure.111593.html (accessed 12:06, Apr 19, 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) = 3.68 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 425.24 (Adapted Stein & Brown method) Melting Pt (deg C): 163.63 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.54E-008 (Modified Grain method) Subcooled liquid VP: 2.01E-006 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): 25.7 log Kow used: 3.68 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 101.03 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Thiocyanates Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.51E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.388E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.68 (KowWin est) Log Kaw used: -6.513 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.193 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6988 Biowin2 (Non-Linear Model) : 0.6225 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6441 (weeks-months) Biowin4 (Primary Survey Model) : 3.4657 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0823 Biowin6 (MITI Non-Linear Model): 0.0513 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0925 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): 0.000268 Pa (2.01E-006 mm Hg) Log Koa (Koawin est ): 10.193 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0112 Octanol/air (Koa) model: 0.00383 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.288 Mackay model : 0.472 Octanol/air (Koa) model: 0.234 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 77.0368 E-12 cm3/molecule-sec Half-Life = 0.139 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.666 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.38 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1584 Log Koc: 3.200 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 = 2.132 (BCF = 135.6) log Kow used: 3.68 (estimated) Volatilization from Water: Henry LC: 7.51E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.149E+005 hours (4788 days) Half-Life from Model Lake : 1.254E+006 hours (5.224E+004 days) Removal In Wastewater Treatment: Total removal: 17.82 percent Total biodegradation: 0.22 percent Total sludge adsorption: 17.59 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 0.0508 3.33 1000 Water 13.6 900 1000 Soil 84.8 1.8e+003 1000 Sediment 1.51 8.1e+003 0 Persistence Time: 1.47e+003 hr
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