Try beta.chemspider
1-(6-Methoxy-4,4-dimethyl-1-thioxo-1,4-dihydro-5H-[1,2]dithiolo[3,4-c]quinolin-5-yl)-1-propanone
CCC(=O)N1c2c(cccc2OC)-c3c(ssc3=S)C1(C)C
InChI=1S/C16H17NO2S3/c1-5-11(18)17-13-9(7-6-8-10(13)19-4)12-14(16(17,2)3)21-22-15(12)20/h6-8H,5H2,1-4H3
RGWKYUQMJXDZJS-UHFFFAOYSA-N
CSID:11816877, http://www.chemspider.com/Chemical-Structure.11816877.html (accessed 05:11, Jul 9, 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) = 3.53 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 508.23 (Adapted Stein & Brown method) Melting Pt (deg C): 216.44 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.55E-010 (Modified Grain method) Subcooled liquid VP: 1.7E-008 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): 5.861 log Kow used: 3.53 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 6.8164 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.59E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.223E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.53 (KowWin est) Log Kaw used: -8.454 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.984 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7383 Biowin2 (Non-Linear Model) : 0.7745 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0980 (months ) Biowin4 (Primary Survey Model) : 3.4697 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1316 Biowin6 (MITI Non-Linear Model): 0.0156 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4666 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): 2.27E-006 Pa (1.7E-008 mm Hg) Log Koa (Koawin est ): 11.984 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.32 Octanol/air (Koa) model: 0.237 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.98 Mackay model : 0.991 Octanol/air (Koa) model: 0.95 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 347.9710 E-12 cm3/molecule-sec Half-Life = 0.031 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 22.131 Min Ozone Reaction: OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec Half-Life = 0.546 Days (at 7E11 mol/cm3) Half-Life = 13.097 Hrs Fraction sorbed to airborne particulates (phi): 0.985 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 516.5 Log Koc: 2.713 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 = 2.018 (BCF = 104.3) log Kow used: 3.53 (estimated) Volatilization from Water: Henry LC: 8.59E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.278E+007 hours (5.324E+005 days) Half-Life from Model Lake : 1.394E+008 hours (5.808E+006 days) Removal In Wastewater Treatment: Total removal: 13.73 percent Total biodegradation: 0.19 percent Total sludge adsorption: 13.54 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 0.0121 0.698 1000 Water 12.2 1.44e+003 1000 Soil 86.6 2.88e+003 1000 Sediment 1.14 1.3e+004 0 Persistence Time: 1.95e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight