1-Iodo-4-isothiocyanatobenzene
c1cc(ccc1N=C=S)I
InChI=1S/C7H4INS/c8-6-1-3-7(4-2-6)9-5-10/h1-4H
SNLGBRZZFRSXHA-UHFFFAOYSA-N
CSID:67499, http://www.chemspider.com/Chemical-Structure.67499.html (accessed 06:42, 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) = 4.50 Log Kow (Exper. database match) = 4.22 Exper. Ref: Augustin,J et al. (1987) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 296.28 (Adapted Stein & Brown method) Melting Pt (deg C): 73.46 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000828 (Modified Grain method) Subcooled liquid VP: 0.00238 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): 5.108 log Kow used: 4.22 (expkow database) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 6.1936 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Thiocyanates Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.81E-004 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.569E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.22 (exp database) Log Kaw used: -2.131 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.351 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.1354 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5773 (weeks-months) Biowin4 (Primary Survey Model) : 3.3440 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4157 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4544 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): 0.317 Pa (0.00238 mm Hg) Log Koa (Koawin est ): 6.351 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 9.45E-006 Octanol/air (Koa) model: 5.51E-007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000341 Mackay model : 0.000756 Octanol/air (Koa) model: 4.41E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 1.4103 E-12 cm3/molecule-sec Half-Life = 7.584 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 91.013 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.000549 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 122.8 Log Koc: 2.089 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 = 2.549 (BCF = 354.3) log Kow used: 4.22 (expkow database) Volatilization from Water: Henry LC: 0.000181 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.875 hours Half-Life from Model Lake : 210.5 hours (8.77 days) Removal In Wastewater Treatment: Total removal: 44.61 percent Total biodegradation: 0.39 percent Total sludge adsorption: 39.49 percent Total to Air: 4.73 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 3.11 182 1000 Water 11.4 900 1000 Soil 81 1.8e+003 1000 Sediment 4.49 8.1e+003 0 Persistence Time: 1.06e+003 hr
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