Try beta.chemspider
N~2~-[(2,5-Dichlorophenyl)sulfonyl]-N,N,N~2~-trimethylglycinamide
O=S(=O)(c1cc(Cl)ccc1Cl)N(CC(=O)N(C)C)C
InChI=1S/C11H14Cl2N2O3S/c1-14(2)11(16)7-15(3)19(17,18)10-6-8(12)4-5-9(10)13/h4-6H,7H2,1-3H3
DCOBEIIZVIZTQB-UHFFFAOYSA-N
CSID:6705542, http://www.chemspider.com/Chemical-Structure.6705542.html (accessed 21:38, 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) = 1.02 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 431.11 (Adapted Stein & Brown method) Melting Pt (deg C): 180.19 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.5E-008 (Modified Grain method) Subcooled liquid VP: 1.44E-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): 1176 log Kow used: 1.02 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1390.5 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.63E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.274E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.02 (KowWin est) Log Kaw used: -9.176 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.196 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4380 Biowin2 (Non-Linear Model) : 0.0498 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0131 (months ) Biowin4 (Primary Survey Model) : 3.2533 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0411 Biowin6 (MITI Non-Linear Model): 0.0038 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0354 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): 0.000192 Pa (1.44E-006 mm Hg) Log Koa (Koawin est ): 10.196 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0156 Octanol/air (Koa) model: 0.00385 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.361 Mackay model : 0.556 Octanol/air (Koa) model: 0.236 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 23.9803 E-12 cm3/molecule-sec Half-Life = 0.446 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 5.352 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.458 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1044 Log Koc: 3.019 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 = 0.085 (BCF = 1.215) log Kow used: 1.02 (estimated) Volatilization from Water: Henry LC: 1.63E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.478E+007 hours (2.699E+006 days) Half-Life from Model Lake : 7.066E+008 hours (2.944E+007 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 0.000301 10.7 1000 Water 43 1.44e+003 1000 Soil 56.9 2.88e+003 1000 Sediment 0.0924 1.3e+004 0 Persistence Time: 1.29e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight