Try beta.chemspider
S~3~,S~5~-Dimethyl 2-(difluoromethyl)-4-isobutyl-6-(trifluoromethyl)-3,5-pyridinedicarbothioate
CC(C)Cc1c(c(nc(c1C(=O)SC)C(F)(F)F)C(F)F)C(=O)SC
InChI=1S/C15H16F5NO2S2/c1-6(2)5-7-8(13(22)24-3)10(12(16)17)21-11(15(18,19)20)9(7)14(23)25-4/h6,12H,5H2,1-4H3
YUBJPYNSGLJZPQ-UHFFFAOYSA-N
CSID:82855, http://www.chemspider.com/Chemical-Structure.82855.html (accessed 13:04, Apr 25, 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) = 4.46 Log Kow (Exper. database match) = 4.75 Exper. Ref: BioByte (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 399.90 (Adapted Stein & Brown method) Melting Pt (deg C): 151.41 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.53E-006 (Modified Grain method) MP (exp database): 65 deg C Subcooled liquid VP: 8.36E-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): 0.2635 log Kow used: 4.75 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 1.4 mg/L (20 deg C) Exper. Ref: TOMLIN,C (1994) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.2792 mg/L Wat Sol (Exper. database match) = 1.40 Exper. Ref: TOMLIN,C (1994) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.63E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.076E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.75 (exp database) Log Kaw used: -6.829 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.579 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0639 Biowin2 (Non-Linear Model) : 0.0001 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5101 (recalcitrant) Biowin4 (Primary Survey Model) : 2.9069 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.5431 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.9043 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): 0.00111 Pa (8.36E-006 mm Hg) Log Koa (Koawin est ): 11.579 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00269 Octanol/air (Koa) model: 0.0931 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0886 Mackay model : 0.177 Octanol/air (Koa) model: 0.882 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 7.1212 E-12 cm3/molecule-sec Half-Life = 1.502 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 18.024 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.133 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.049E+004 Log Koc: 4.311 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 = 2.958 (BCF = 906.8) log Kow used: 4.75 (expkow database) Volatilization from Water: Henry LC: 3.63E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.231E+005 hours (1.346E+004 days) Half-Life from Model Lake : 3.525E+006 hours (1.469E+005 days) Removal In Wastewater Treatment: Total removal: 68.23 percent Total biodegradation: 0.61 percent Total sludge adsorption: 67.62 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 0.00544 36 1000 Water 3.33 4.32e+003 1000 Soil 87.5 8.64e+003 1000 Sediment 9.16 3.89e+004 0 Persistence Time: 8.78e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight