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N-[2-(Diisopropylamino)ethyl]-2-methoxy-5-sulfamoylbenzamide
O=S(=O)(c1ccc(OC)c(C(=O)NCCN(C(C)C)C(C)C)c1)N
InChI=1S/C16H27N3O4S/c1-11(2)19(12(3)4)9-8-18-16(20)14-10-13(24(17,21)22)6-7-15(14)23-5/h6-7,10-12H,8-9H2,1-5H3,(H,18,20)(H2,17,21,22)
WBCZIXLISKTIPE-UHFFFAOYSA-N
CSID:7225823, http://www.chemspider.com/Chemical-Structure.7225823.html (accessed 05:34, May 19, 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) = 1.18 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 521.08 (Adapted Stein & Brown method) Melting Pt (deg C): 222.44 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.18E-011 (Modified Grain method) Subcooled liquid VP: 8.01E-009 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): 551.9 log Kow used: 1.18 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5084 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.61E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.267E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.18 (KowWin est) Log Kaw used: -14.725 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.905 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7142 Biowin2 (Non-Linear Model) : 0.6569 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0421 (months ) Biowin4 (Primary Survey Model) : 3.3265 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0901 Biowin6 (MITI Non-Linear Model): 0.0049 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.5925 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): 1.07E-006 Pa (8.01E-009 mm Hg) Log Koa (Koawin est ): 15.905 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.81 Octanol/air (Koa) model: 1.97E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.99 Mackay model : 0.996 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 128.6679 E-12 cm3/molecule-sec Half-Life = 0.083 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.998 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.993 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1869 Log Koc: 3.272 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 = 0.206 (BCF = 1.607) log Kow used: 1.18 (estimated) Volatilization from Water: Henry LC: 4.61E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.401E+013 hours (1.001E+012 days) Half-Life from Model Lake : 2.62E+014 hours (1.091E+013 days) Removal In Wastewater Treatment: Total removal: 1.91 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.81 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 7.66e-008 2 1000 Water 40.7 1.44e+003 1000 Soil 59.2 2.88e+003 1000 Sediment 0.0912 1.3e+004 0 Persistence Time: 1.34e+003 hr
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