Try beta.chemspider
S-(2-{[(6-Bromo-1,3-benzodioxol-5-yl)methyl](1-cyclohexen-1-yl)amino}-2-oxoethyl) O-ethyl carbonodithioate
S=C(OCC)SCC(=O)N(/C1=C/CCCC1)Cc2cc3OCOc3cc2Br
InChI=1S/C19H22BrNO4S2/c1-2-23-19(26)27-11-18(22)21(14-6-4-3-5-7-14)10-13-8-16-17(9-15(13)20)25-12-24-16/h6,8-9H,2-5,7,10-12H2,1H3
XYOMNYAJOOKROD-UHFFFAOYSA-N
CSID:9388666, http://www.chemspider.com/Chemical-Structure.9388666.html (accessed 18:02, 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) = 3.11 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 537.48 (Adapted Stein & Brown method) Melting Pt (deg C): 230.11 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.91E-011 (Modified Grain method) Subcooled liquid VP: 3.05E-009 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): 2.336 log Kow used: 3.11 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.7527 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.63E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.093E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.11 (KowWin est) Log Kaw used: -13.638 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.748 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4065 Biowin2 (Non-Linear Model) : 0.0202 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8960 (months ) Biowin4 (Primary Survey Model) : 3.2840 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0414 Biowin6 (MITI Non-Linear Model): 0.0048 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7104 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): 4.07E-007 Pa (3.05E-009 mm Hg) Log Koa (Koawin est ): 16.748 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.38 Octanol/air (Koa) model: 1.37E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.996 Mackay model : 0.998 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 91.6182 E-12 cm3/molecule-sec Half-Life = 0.117 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.401 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 7.393750 E-17 cm3/molecule-sec Half-Life = 0.155 Days (at 7E11 mol/cm3) Half-Life = 3.720 Hrs Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 146.1 Log Koc: 2.165 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 = 1.695 (BCF = 49.55) log Kow used: 3.11 (estimated) Volatilization from Water: Henry LC: 5.63E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.263E+012 hours (9.428E+010 days) Half-Life from Model Lake : 2.468E+013 hours (1.029E+012 days) Removal In Wastewater Treatment: Total removal: 6.74 percent Total biodegradation: 0.13 percent Total sludge adsorption: 6.61 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 1.25e-006 1.6 1000 Water 10.2 1.44e+003 1000 Soil 89.4 2.88e+003 1000 Sediment 0.334 1.3e+004 0 Persistence Time: 2.72e+003 hr
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