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1-Fluoro-2-isothiocyanatobenzene
c1ccc(c(c1)N=C=S)F
InChI=1S/C7H4FNS/c8-6-3-1-2-4-7(6)9-5-10/h1-4H
OAGDRIUTLPDSMJ-UHFFFAOYSA-N
CSID:88019, http://www.chemspider.com/Chemical-Structure.88019.html (accessed 13:29, Jun 28, 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) = 3.53 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 220.99 (Adapted Stein & Brown method) Melting Pt (deg C): 22.75 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.125 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 70.99 log Kow used: 3.53 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 128.85 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Thiocyanates Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.11E-004 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.549E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.53 (KowWin est) Log Kaw used: -1.429 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 4.959 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.1354 Biowin2 (Non-Linear Model) : 0.0001 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4537 (weeks-months) Biowin4 (Primary Survey Model) : 3.6402 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3067 Biowin6 (MITI Non-Linear Model): 0.0045 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): 15.5 Pa (0.116 mm Hg) Log Koa (Koawin est ): 4.959 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.94E-007 Octanol/air (Koa) model: 2.23E-008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 7.01E-006 Mackay model : 1.55E-005 Octanol/air (Koa) model: 1.79E-006 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 2.6793 E-12 cm3/molecule-sec Half-Life = 3.992 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 47.905 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1.13E-005 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 125.4 Log Koc: 2.098 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 = 2.018 (BCF = 104.3) log Kow used: 3.53 (estimated) Volatilization from Water: Henry LC: 0.000911 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.058 hours Half-Life from Model Lake : 126.2 hours (5.26 days) Removal In Wastewater Treatment: Total removal: 36.31 percent Total biodegradation: 0.15 percent Total sludge adsorption: 11.86 percent Total to Air: 24.30 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 4.26 95.8 1000 Water 11.5 900 1000 Soil 83.4 1.8e+003 1000 Sediment 0.894 8.1e+003 0 Persistence Time: 794 hr
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