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N-[4-(Dipropylsulfamoyl)phenyl]-3,4-dimethoxybenzamide
CCCN(CCC)S(=O)(=O)c1ccc(cc1)NC(=O)c2ccc(c(c2)OC)OC
InChI=1S/C21H28N2O5S/c1-5-13-23(14-6-2)29(25,26)18-10-8-17(9-11-18)22-21(24)16-7-12-19(27-3)20(15-16)28-4/h7-12,15H,5-6,13-14H2,1-4H3,(H,22,24)
LNZAOHAISYUCRR-UHFFFAOYSA-N
CSID:1627350, http://www.chemspider.com/Chemical-Structure.1627350.html (accessed 10:26, Jun 10, 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) = 4.06 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 588.90 (Adapted Stein & Brown method) Melting Pt (deg C): 254.12 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.57E-013 (Modified Grain method) Subcooled liquid VP: 1.44E-010 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): 0.7726 log Kow used: 4.06 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.10696 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.02E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.273E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.06 (KowWin est) Log Kaw used: -12.688 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.748 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0213 Biowin2 (Non-Linear Model) : 0.9856 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0994 (months ) Biowin4 (Primary Survey Model) : 3.6007 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2350 Biowin6 (MITI Non-Linear Model): 0.0309 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2581 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): 1.92E-008 Pa (1.44E-010 mm Hg) Log Koa (Koawin est ): 16.748 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 156 Octanol/air (Koa) model: 1.37E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 45.2707 E-12 cm3/molecule-sec Half-Life = 0.236 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.835 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3839 Log Koc: 3.584 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 = 2.429 (BCF = 268.6) log Kow used: 4.06 (estimated) Volatilization from Water: Henry LC: 5.02E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.392E+011 hours (9.965E+009 days) Half-Life from Model Lake : 2.609E+012 hours (1.087E+011 days) Removal In Wastewater Treatment: Total removal: 32.88 percent Total biodegradation: 0.34 percent Total sludge adsorption: 32.54 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 0.000248 5.67 1000 Water 8.42 1.44e+003 1000 Soil 88.7 2.88e+003 1000 Sediment 2.92 1.3e+004 0 Persistence Time: 2.94e+003 hr
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