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N-[3-(3,5-Dimethyl-1H-pyrazol-1-yl)propyl]-2-nitro-4-(1-pyrrolidinylsulfonyl)aniline
Cc1cc(n(n1)CCCNc2ccc(cc2[N+](=O)[O-])S(=O)(=O)N3CCCC3)C
InChI=1S/C18H25N5O4S/c1-14-12-15(2)22(20-14)11-5-8-19-17-7-6-16(13-18(17)23(24)25)28(26,27)21-9-3-4-10-21/h6-7,12-13,19H,3-5,8-11H2,1-2H3
OXLCCMOKADEBJT-UHFFFAOYSA-N
CSID:3979714, http://www.chemspider.com/Chemical-Structure.3979714.html (accessed 02:09, Jun 1, 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) = 3.79 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 551.81 (Adapted Stein & Brown method) Melting Pt (deg C): 236.80 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.78E-012 (Modified Grain method) Subcooled liquid VP: 1.31E-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): 1.586 log Kow used: 3.79 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.2957 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.43E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.292E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.79 (KowWin est) Log Kaw used: -11.003 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.793 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1241 Biowin2 (Non-Linear Model) : 0.0024 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8444 (months ) Biowin4 (Primary Survey Model) : 2.9060 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.5025 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1831 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): 1.75E-007 Pa (1.31E-009 mm Hg) Log Koa (Koawin est ): 14.793 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 17.2 Octanol/air (Koa) model: 152 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.998 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 229.0022 E-12 cm3/molecule-sec Half-Life = 0.047 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.560 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.1E+004 Log Koc: 4.041 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 = 2.221 (BCF = 166.2) log Kow used: 3.79 (estimated) Volatilization from Water: Henry LC: 2.43E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.864E+009 hours (2.027E+008 days) Half-Life from Model Lake : 5.306E+010 hours (2.211E+009 days) Removal In Wastewater Treatment: Total removal: 21.47 percent Total biodegradation: 0.25 percent Total sludge adsorption: 21.22 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 0.00118 1.12 1000 Water 8.95 1.44e+003 1000 Soil 89.5 2.88e+003 1000 Sediment 1.6 1.3e+004 0 Persistence Time: 2.81e+003 hr
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