3-(Cyclohexylamino)-1-propanesulfonic acid
C1CCC(CC1)NCCCS(=O)(=O)O
InChI=1S/C9H19NO3S/c11-14(12,13)8-4-7-10-9-5-2-1-3-6-9/h9-10H,1-8H2,(H,11,12,13)
PJWWRFATQTVXHA-UHFFFAOYSA-N
CSID:63979, http://www.chemspider.com/Chemical-Structure.63979.html (accessed 02:19, Apr 19, 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) = -0.13 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 367.83 (Adapted Stein & Brown method) Melting Pt (deg C): 123.06 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.27E-009 (Modified Grain method) MP (exp database): 302.5 deg C Subcooled liquid VP: 1.6E-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): 4.499e+005 log Kow used: -0.13 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1e+006 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.11E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.220E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.13 (KowWin est) Log Kaw used: -9.429 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.299 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9044 Biowin2 (Non-Linear Model) : 0.9996 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9271 (weeks ) Biowin4 (Primary Survey Model) : 3.7489 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3463 Biowin6 (MITI Non-Linear Model): 0.1411 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5307 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): 0.000213 Pa (1.6E-006 mm Hg) Log Koa (Koawin est ): 9.299 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0141 Octanol/air (Koa) model: 0.000489 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.337 Mackay model : 0.529 Octanol/air (Koa) model: 0.0376 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 110.7469 E-12 cm3/molecule-sec Half-Life = 0.097 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.159 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.433 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 14.97 Log Koc: 1.175 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: -0.13 (estimated) Volatilization from Water: Henry LC: 9.11E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.561E+007 hours (3.984E+006 days) Half-Life from Model Lake : 1.043E+009 hours (4.346E+007 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 0.0155 2.32 1000 Water 39 360 1000 Soil 60.9 720 1000 Sediment 0.0719 3.24e+003 0 Persistence Time: 563 hr
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