Methyl [(1-methoxy-1H-indol-3-yl)methyl]carbamodithioate
COn1cc(c2c1cccc2)CNC(=S)SC
InChI=1S/C12H14N2OS2/c1-15-14-8-9(7-13-12(16)17-2)10-5-3-4-6-11(10)14/h3-6,8H,7H2,1-2H3,(H,13,16)
KFZBENSULWNJKD-UHFFFAOYSA-N
CSID:2301195, http://www.chemspider.com/Chemical-Structure.2301195.html (accessed 20:34, Apr 17, 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) = 2.47 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 400.79 (Adapted Stein & Brown method) Melting Pt (deg C): 150.25 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.23E-007 (Modified Grain method) Subcooled liquid VP: 7.96E-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): 1507 log Kow used: 2.47 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 9054.9 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : Incomplete Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.838E-011 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) : 0.7003 Biowin2 (Non-Linear Model) : 0.5586 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5638 (weeks-months) Biowin4 (Primary Survey Model) : 3.6570 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1376 Biowin6 (MITI Non-Linear Model): 0.0143 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1925 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): 0.00106 Pa (7.96E-006 mm Hg) Log Koa (): not available Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00283 Octanol/air (Koa) model: not available Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0926 Mackay model : 0.184 Octanol/air (Koa) model: not available Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 275.2766 E-12 cm3/molecule-sec Half-Life = 0.039 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 27.976 Min Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.139 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6162 Log Koc: 3.790 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 = 1.205 (BCF = 16.01) log Kow used: 2.47 (estimated) Volatilization from Water: Henry LC: 9.84E-011 atm-m3/mole (calculated from VP/WS) Half-Life from Model River: 9.713E+006 hours (4.047E+005 days) Half-Life from Model Lake : 1.06E+008 hours (4.415E+006 days) Removal In Wastewater Treatment: Total removal: 3.01 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.91 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 0.000903 0.933 1000 Water 16.5 900 1000 Soil 83.4 1.8e+003 1000 Sediment 0.128 8.1e+003 0 Persistence Time: 1.61e+003 hr
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