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4-[3-({[4-(Cyclopentylamino)-3-nitrophenyl]sulfonyl}amino)propyl]morpholin-4-ium
[O-][N+](=O)c2cc(ccc2NC1CCCC1)S(=O)(=O)NCCC[NH+]3CCOCC3
InChI=1S/C18H28N4O5S/c23-22(24)18-14-16(6-7-17(18)20-15-4-1-2-5-15)28(25,26)19-8-3-9-21-10-12-27-13-11-21/h6-7,14-15,19-20H,1-5,8-13H2/p+1
SFUPJXLLIBTLDK-UHFFFAOYSA-O
CSID:7570498, http://www.chemspider.com/Chemical-Structure.7570498.html (accessed 20:40, May 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) = 2.44 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 547.94 (Adapted Stein & Brown method) Melting Pt (deg C): 234.99 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.97E-012 (Modified Grain method) Subcooled liquid VP: 1.65E-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): 214.3 log Kow used: 2.44 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 851.1 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.09E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.272E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.44 (KowWin est) Log Kaw used: -13.682 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.122 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.5402 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7196 (recalcitrant) Biowin4 (Primary Survey Model) : 2.7381 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.6006 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.1169 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): 2.2E-007 Pa (1.65E-009 mm Hg) Log Koa (Koawin est ): 16.122 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 13.6 Octanol/air (Koa) model: 3.25E+003 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 = 185.8266 E-12 cm3/molecule-sec Half-Life = 0.058 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.691 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 : 768.2 Log Koc: 2.885 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 = 1.180 (BCF = 15.14) log Kow used: 2.44 (estimated) Volatilization from Water: Henry LC: 5.09E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.336E+012 hours (9.734E+010 days) Half-Life from Model Lake : 2.549E+013 hours (1.062E+012 days) Removal In Wastewater Treatment: Total removal: 2.94 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.84 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 1.31e-006 1.38 1000 Water 13.3 4.32e+003 1000 Soil 86.6 8.64e+003 1000 Sediment 0.107 3.89e+004 0 Persistence Time: 4.48e+003 hr
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