4-(Dipropylsulfamoyl)benzoic acid
CCCN(CCC)S(=O)(=O)c1ccc(cc1)C(=O)O
InChI=1S/C13H19NO4S/c1-3-9-14(10-4-2)19(17,18)12-7-5-11(6-8-12)13(15)16/h5-8H,3-4,9-10H2,1-2H3,(H,15,16)
DBABZHXKTCFAPX-UHFFFAOYSA-N
CSID:4742, http://www.chemspider.com/Chemical-Structure.4742.html (accessed 13:50, Mar 20, 2023)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 2.89 Log Kow (Exper. database match) = 3.21 Exper. Ref: Hansch,C et al. (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 432.03 (Adapted Stein & Brown method) Melting Pt (deg C): 179.91 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.23E-008 (Modified Grain method) MP (exp database): 195 deg C Subcooled liquid VP: 1.37E-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): 27.08 log Kow used: 3.21 (expkow database) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 20.484 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.27E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.092E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.21 (exp database) Log Kaw used: -8.285 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.495 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7886 Biowin2 (Non-Linear Model) : 0.7988 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6564 (weeks-months) Biowin4 (Primary Survey Model) : 3.4438 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4715 Biowin6 (MITI Non-Linear Model): 0.2631 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.6648 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): 0.000183 Pa (1.37E-006 mm Hg) Log Koa (Koawin est ): 11.495 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0164 Octanol/air (Koa) model: 0.0767 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.372 Mackay model : 0.568 Octanol/air (Koa) model: 0.86 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 24.6746 E-12 cm3/molecule-sec Half-Life = 0.433 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 5.202 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.47 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 296.2 Log Koc: 2.472 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 = 0.500 (BCF = 3.162) log Kow used: 3.21 (expkow database) Volatilization from Water: Henry LC: 1.27E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.788E+006 hours (3.245E+005 days) Half-Life from Model Lake : 8.496E+007 hours (3.54E+006 days) Removal In Wastewater Treatment: Total removal: 7.93 percent Total biodegradation: 0.14 percent Total sludge adsorption: 7.79 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 0.00208 10.4 1000 Water 12.2 900 1000 Soil 87.3 1.8e+003 1000 Sediment 0.448 8.1e+003 0 Persistence Time: 1.8e+003 hr
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