O-(5,6,7,8-Tetrahydro-2-naphthalenyl) (6-methoxy-2-pyridinyl)methylcarbamothioate
CN(c1cccc(n1)OC)C(=S)Oc2ccc3c(c2)CCCC3
InChI=1S/C18H20N2O2S/c1-20(16-8-5-9-17(19-16)21-2)18(23)22-15-11-10-13-6-3-4-7-14(13)12-15/h5,8-12H,3-4,6-7H2,1-2H3
VPHPQNGOVQYUMG-UHFFFAOYSA-N
CSID:3799, http://www.chemspider.com/Chemical-Structure.3799.html (accessed 06:57, Mar 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) = 5.25 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 433.95 (Adapted Stein & Brown method) Melting Pt (deg C): 181.75 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.85E-008 (Modified Grain method) Subcooled liquid VP: 1.23E-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): 0.2728 log Kow used: 5.25 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.0833 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.16E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.515E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.25 (KowWin est) Log Kaw used: -5.427 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.677 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6481 Biowin2 (Non-Linear Model) : 0.4911 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1544 (months ) Biowin4 (Primary Survey Model) : 3.6259 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0237 Biowin6 (MITI Non-Linear Model): 0.0142 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5091 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): 0.000164 Pa (1.23E-006 mm Hg) Log Koa (Koawin est ): 10.677 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0183 Octanol/air (Koa) model: 0.0117 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.398 Mackay model : 0.594 Octanol/air (Koa) model: 0.483 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 465.1506 E-12 cm3/molecule-sec Half-Life = 0.023 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 16.556 Min Ozone Reaction: OVERALL Ozone Rate Constant = 11.443750 E-17 cm3/molecule-sec Half-Life = 0.100 Days (at 7E11 mol/cm3) Half-Life = 2.403 Hrs Fraction sorbed to airborne particulates (phi): 0.496 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 273.1 Log Koc: 2.436 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 = 3.344 (BCF = 2210) log Kow used: 5.25 (estimated) Volatilization from Water: Henry LC: 9.16E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.159E+004 hours (482.7 days) Half-Life from Model Lake : 1.265E+005 hours (5272 days) Removal In Wastewater Treatment: Total removal: 84.19 percent Total biodegradation: 0.72 percent Total sludge adsorption: 83.47 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 0.00836 0.449 1000 Water 7.12 1.44e+003 1000 Soil 55.8 2.88e+003 1000 Sediment 37 1.3e+004 0 Persistence Time: 2.52e+003 hr
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