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3-(Isothiocyanatomethyl)-1-methoxy-1H-indole
S=C=N/Cc2cn(OC)c1ccccc12
InChI=1S/C11H10N2OS/c1-14-13-7-9(6-12-8-15)10-4-2-3-5-11(10)13/h2-5,7H,6H2,1H3
FLURSKCCKANNKS-UHFFFAOYSA-N
CSID:10709973, http://www.chemspider.com/Chemical-Structure.10709973.html (accessed 16:54, Apr 29, 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) = 3.15 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 350.31 (Adapted Stein & Brown method) Melting Pt (deg C): 115.13 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.67E-005 (Modified Grain method) Subcooled liquid VP: 0.00013 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): 71.7 log Kow used: 3.15 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 33.565 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Thiocyanates Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : Incomplete Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.689E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Can Not Estimate (can not calculate HenryLC) Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6436 Biowin2 (Non-Linear Model) : 0.4773 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7168 (weeks-months) Biowin4 (Primary Survey Model) : 3.5328 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0486 Biowin6 (MITI Non-Linear Model): 0.0363 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2720 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): 0.0173 Pa (0.00013 mm Hg) Log Koa (): not available Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000173 Octanol/air (Koa) model: not available Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00621 Mackay model : 0.0137 Octanol/air (Koa) model: not available Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 201.7636 E-12 cm3/molecule-sec Half-Life = 0.053 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.636 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00993 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2746 Log Koc: 3.439 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 = 1.726 (BCF = 53.19) log Kow used: 3.15 (estimated) Volatilization from Water: Henry LC: 6.69E-008 atm-m3/mole (calculated from VP/WS) Half-Life from Model River: 1.293E+004 hours (538.9 days) Half-Life from Model Lake : 1.412E+005 hours (5884 days) Removal In Wastewater Treatment: Total removal: 7.19 percent Total biodegradation: 0.14 percent Total sludge adsorption: 7.05 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 0.0524 1.27 1000 Water 18.4 900 1000 Soil 81 1.8e+003 1000 Sediment 0.588 8.1e+003 0 Persistence Time: 1.08e+003 hr
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