4-(Dipropylamino)-3,5-dinitrobenzenesulfonamide
CCCN(CCC)c1c(cc(cc1[N+](=O)[O-])S(=O)(=O)N)[N+](=O)[O-]
InChI=1S/C12H18N4O6S/c1-3-5-14(6-4-2)12-10(15(17)18)7-9(23(13,21)22)8-11(12)16(19)20/h7-8H,3-6H2,1-2H3,(H2,13,21,22)
UNAHYJYOSSSJHH-UHFFFAOYSA-N
CSID:27326, http://www.chemspider.com/Chemical-Structure.27326.html (accessed 01:42, Sep 30, 2023)
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) = 2.73 Log Kow (Exper. database match) = 3.73 Exper. Ref: Tomlin,C (1997) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 491.73 (Adapted Stein & Brown method) Melting Pt (deg C): 208.73 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.99E-009 (Modified Grain method) MP (exp database): 141 deg C VP (exp database): 9.75E-09 mm Hg at 25 deg C Subcooled liquid VP: 1.37E-007 mm Hg (25 deg C, exp database VP ) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 4.252 log Kow used: 3.73 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 2.5 mg/L (25 deg C) Exper. Ref: USDA PESTICIDE PROP DATABASE Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 11.094 mg/L Wat Sol (Exper. database match) = 2.50 Exper. Ref: USDA PESTICIDE PROP DATABASE ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Dinitrobenzenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.91E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.205E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.73 (exp database) Log Kaw used: -7.107 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.837 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.2327 Biowin2 (Non-Linear Model) : 0.0001 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8398 (months ) Biowin4 (Primary Survey Model) : 2.8433 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.5634 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9129 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): 1.83E-005 Pa (1.37E-007 mm Hg) Log Koa (Koawin est ): 10.837 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.164 Octanol/air (Koa) model: 0.0169 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.856 Mackay model : 0.929 Octanol/air (Koa) model: 0.574 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 24.0055 E-12 cm3/molecule-sec Half-Life = 0.446 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 5.347 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.893 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1219 Log Koc: 3.086 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 = 2.172 (BCF = 148.6) log Kow used: 3.73 (expkow database) Volatilization from Water: Henry LC: 1.91E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.705E+005 hours (2.377E+004 days) Half-Life from Model Lake : 6.224E+006 hours (2.593E+005 days) Removal In Wastewater Treatment: Total removal: 19.41 percent Total biodegradation: 0.24 percent Total sludge adsorption: 19.17 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 0.0391 10.7 1000 Water 9.58 1.44e+003 1000 Soil 88.9 2.88e+003 1000 Sediment 1.47 1.3e+004 0 Persistence Time: 2.59e+003 hr
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