1,2,3,4,5-Pentafluoro-6-isothiocyanatobenzene
C(=Nc1c(c(c(c(c1F)F)F)F)F)=S
InChI=1S/C7F5NS/c8-2-3(9)5(11)7(13-1-14)6(12)4(2)10
NGNKMRBGZPDABE-UHFFFAOYSA-N
CSID:110048, http://www.chemspider.com/Chemical-Structure.110048.html (accessed 01:40, Sep 22, 2023)
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) = 4.33 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 203.16 (Adapted Stein & Brown method) Melting Pt (deg C): 30.83 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.251 (Modified Grain method) Subcooled liquid VP: 0.282 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): 6.457 log Kow used: 4.33 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 107.75 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Thiocyanates Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.69E-003 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.152E-002 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.33 (KowWin est) Log Kaw used: -1.161 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 5.491 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -3.4096 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 0.6669 (recalcitrant) Biowin4 (Primary Survey Model) : 3.5902 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1293 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.8361 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): 37.6 Pa (0.282 mm Hg) Log Koa (Koawin est ): 5.491 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.98E-008 Octanol/air (Koa) model: 7.6E-008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 2.88E-006 Mackay model : 6.38E-006 Octanol/air (Koa) model: 6.08E-006 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 0.4790 E-12 cm3/molecule-sec Half-Life = 22.332 Days (12-hr day; 1.5E6 OH/cm3) Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 4.63E-006 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 956.2 Log Koc: 2.981 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 = 2.636 (BCF = 432.1) log Kow used: 4.33 (estimated) Volatilization from Water: Henry LC: 0.00169 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.051 hours Half-Life from Model Lake : 148.2 hours (6.175 days) Removal In Wastewater Treatment: Total removal: 63.83 percent Total biodegradation: 0.34 percent Total sludge adsorption: 40.31 percent Total to Air: 23.18 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 1.79 536 1000 Water 3.19 4.32e+003 1000 Soil 91.8 8.64e+003 1000 Sediment 3.2 3.89e+004 0 Persistence Time: 3.18e+003 hr
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