Try beta.chemspider
N-[2-(1-Pyrrolidinyl)-2-(3-thienyl)ethyl]-2-thiophenesulfonamide
c1cc(sc1)S(=O)(=O)NCC(c2ccsc2)N3CCCC3
InChI=1S/C14H18N2O2S3/c17-21(18,14-4-3-8-20-14)15-10-13(12-5-9-19-11-12)16-6-1-2-7-16/h3-5,8-9,11,13,15H,1-2,6-7,10H2
LUDYPBFZGUBPIZ-UHFFFAOYSA-N
CSID:20797187, http://www.chemspider.com/Chemical-Structure.20797187.html (accessed 05:00, Jul 6, 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) = 2.68 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 469.64 (Adapted Stein & Brown method) Melting Pt (deg C): 198.42 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.37E-009 (Modified Grain method) Subcooled liquid VP: 1.59E-007 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): 361.7 log Kow used: 2.68 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 447.71 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Thiophenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.13E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.953E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.68 (KowWin est) Log Kaw used: -9.335 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.015 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3792 Biowin2 (Non-Linear Model) : 0.0167 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1875 (months ) Biowin4 (Primary Survey Model) : 3.0656 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2237 Biowin6 (MITI Non-Linear Model): 0.0029 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2323 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): 2.12E-005 Pa (1.59E-007 mm Hg) Log Koa (Koawin est ): 12.015 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.142 Octanol/air (Koa) model: 0.254 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.836 Mackay model : 0.919 Octanol/air (Koa) model: 0.953 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 139.0070 E-12 cm3/molecule-sec Half-Life = 0.077 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.923 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.878 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.289E+004 Log Koc: 4.632 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 = 1.362 (BCF = 23.01) log Kow used: 2.68 (estimated) Volatilization from Water: Henry LC: 1.13E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.589E+007 hours (3.995E+006 days) Half-Life from Model Lake : 1.046E+009 hours (4.358E+007 days) Removal In Wastewater Treatment: Total removal: 3.73 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.62 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 0.000507 1.85 1000 Water 12.9 1.44e+003 1000 Soil 87 2.88e+003 1000 Sediment 0.158 1.3e+004 0 Persistence Time: 2.49e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight