N-{2-[({5-[(Dimethylamino)methyl]-2-furyl}methyl)sulfanyl]ethyl}thieno[3,4-b]thiophen-3-amine 1,1-dioxide
CN(C)Cc1ccc(o1)CSCCNC2=CS(=O)(=O)c3c2csc3
InChI=1S/C16H20N2O3S3/c1-18(2)7-12-3-4-13(21-12)8-22-6-5-17-15-11-24(19,20)16-10-23-9-14(15)16/h3-4,9-11,17H,5-8H2,1-2H3
XWWRTZCTNGSLNN-UHFFFAOYSA-N
CSID:129504, http://www.chemspider.com/Chemical-Structure.129504.html (accessed 15:58, Mar 28, 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) = 1.06 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 502.28 (Adapted Stein & Brown method) Melting Pt (deg C): 213.66 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.36E-010 (Modified Grain method) Subcooled liquid VP: 2.4E-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): 4809 log Kow used: 1.06 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 21620 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Vinyl/Allyl Sulfones Thiophenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.14E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.483E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.06 (KowWin est) Log Kaw used: -14.332 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.392 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5131 Biowin2 (Non-Linear Model) : 0.0275 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1191 (months ) Biowin4 (Primary Survey Model) : 3.0482 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4561 Biowin6 (MITI Non-Linear Model): 0.0002 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6386 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): 3.2E-006 Pa (2.4E-008 mm Hg) Log Koa (Koawin est ): 15.392 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.937 Octanol/air (Koa) model: 605 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.971 Mackay model : 0.987 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 345.5083 E-12 cm3/molecule-sec Half-Life = 0.031 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 22.289 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 Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.979 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.254E+005 Log Koc: 5.098 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 = 0.118 (BCF = 1.313) log Kow used: 1.06 (estimated) Volatilization from Water: Henry LC: 1.14E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.007E+013 hours (4.196E+011 days) Half-Life from Model Lake : 1.099E+014 hours (4.578E+012 days) Removal In Wastewater Treatment: Total removal: 1.89 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.80 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 6.32e-008 0.703 1000 Water 42.5 1.44e+003 1000 Soil 57.4 2.88e+003 1000 Sediment 0.0921 1.3e+004 0 Persistence Time: 1.3e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight