Try beta.chemspider
4-Chloro-2,5-dimethyl-N-(2,4,4-trimethyl-2-pentanyl)benzenesulfonamide
Cc1cc(c(cc1Cl)C)S(=O)(=O)NC(C)(C)CC(C)(C)C
InChI=1S/C16H26ClNO2S/c1-11-9-14(12(2)8-13(11)17)21(19,20)18-16(6,7)10-15(3,4)5/h8-9,18H,10H2,1-7H3
DHMDGKIRIOKBSC-UHFFFAOYSA-N
CSID:12662663, http://www.chemspider.com/Chemical-Structure.12662663.html (accessed 13:26, Apr 26, 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) = 5.79 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 401.93 (Adapted Stein & Brown method) Melting Pt (deg C): 156.48 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.37E-007 (Modified Grain method) Subcooled liquid VP: 7.46E-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): 0.09024 log Kow used: 5.79 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.27901 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.08E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.631E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.79 (KowWin est) Log Kaw used: -3.605 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.395 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1486 Biowin2 (Non-Linear Model) : 0.0024 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6852 (recalcitrant) Biowin4 (Primary Survey Model) : 2.7596 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0170 Biowin6 (MITI Non-Linear Model): 0.0061 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.5409 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): 0.000995 Pa (7.46E-006 mm Hg) Log Koa (Koawin est ): 9.395 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00302 Octanol/air (Koa) model: 0.00061 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0982 Mackay model : 0.194 Octanol/air (Koa) model: 0.0465 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 3.4599 E-12 cm3/molecule-sec Half-Life = 3.091 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 37.097 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.146 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.232E+004 Log Koc: 4.509 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 = 3.759 (BCF = 5740) log Kow used: 5.79 (estimated) Volatilization from Water: Henry LC: 6.08E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 177.3 hours (7.387 days) Half-Life from Model Lake : 2087 hours (86.95 days) Removal In Wastewater Treatment: Total removal: 91.02 percent Total biodegradation: 0.76 percent Total sludge adsorption: 90.24 percent Total to Air: 0.01 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.163 74.2 1000 Water 1.89 4.32e+003 1000 Soil 54.3 8.64e+003 1000 Sediment 43.7 3.89e+004 0 Persistence Time: 8.81e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight