Cyclamic acid C_{6}H_{13}NO_{3}S structure
Molecular Formula | C_{6}H_{13}NO_{3}S |
Average mass | 179.237 Da |
Density | 1.3±0.1 g/cm^{3} |
Boiling Point | |
Flash Point | |
Molar Refractivity | 41.8±0.4 cm^{3} |
Polarizability | 16.6±0.5 10^{-24}cm^{3} |
Surface Tension | 52.2±5.0 dyne/cm |
Molar Volume | 135.3±5.0 cm^{3} |
- Experimental Physico-chemical Properties
- Miscellaneous
- Gas Chromatography
Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module
Density: | 1.3±0.1 g/cm^{3} |
Boiling Point: | |
Vapour Pressure: | |
Enthalpy of Vaporization: | |
Flash Point: | |
Index of Refraction: | 1.530 |
Molar Refractivity: | 41.8±0.4 cm^{3} |
#H bond acceptors: | 4 |
#H bond donors: | 2 |
#Freely Rotating Bonds: | 2 |
#Rule of 5 Violations: | 0 |
Predicted data is generated using the US Environmental Protection Agency’s EPISuite™
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = -1.61 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 332.48 (Adapted Stein & Brown method) Melting Pt (deg C): 105.34 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.31E-007 (Modified Grain method) MP (exp database): 169.5 deg C Subcooled liquid VP: 1.65E-005 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): 1e+006 log Kow used: -1.61 (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: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.70E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.252E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -1.61 (KowWin est) Log Kaw used: -6.158 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 4.548 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6622 Biowin2 (Non-Linear Model) : 0.6139 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8031 (weeks ) Biowin4 (Primary Survey Model) : 3.5891 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2900 Biowin6 (MITI Non-Linear Model): 0.1686 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2755 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): 0.0022 Pa (1.65E-005 mm Hg) Log Koa (Koawin est ): 4.548 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00136 Octanol/air (Koa) model: 8.67E-009 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0469 Mackay model : 0.0984 Octanol/air (Koa) model: 6.94E-007 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 34.5010 E-12 cm3/molecule-sec Half-Life = 0.310 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.720 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0727 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 39.97 Log Koc: 1.602 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: -1.61 (estimated) Volatilization from Water: Henry LC: 1.7E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.611E+004 hours (1921 days) Half-Life from Model Lake : 5.031E+005 hours (2.096E+004 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.75 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 0.324 7.44 1000 Water 41.9 360 1000 Soil 57.7 720 1000 Sediment 0.0766 3.24e+003 0 Persistence Time: 473 hr
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