Cyclamic acid C6H13NO3S structure

C6H13NO3S structure
Molecular Formula C6H13NO3S
Average mass 179.237 Da
Density 1.3±0.1 g/cm3
Boiling Point
Flash Point
Molar Refractivity 41.8±0.4 cm3
Polarizability 16.6±0.5 10-24cm3
Surface Tension 52.2±5.0 dyne/cm
Molar Volume 135.3±5.0 cm3
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Target Organs:

      Others TargetMol T0941
    • Bio Activity:

      Cyclamic acid is one of the most widely used artificial sweeteners. MedChem Express
      Cyclamic acid is one of the most widely used artificial sweeteners.; Target: Others; Cyclamic acid in the form of its sodium or calcium salt is one of the most widely used artificial sweeteners in food and pharmaceuticals. MedChem Express HY-B0541
      Cyclamic acid is one of the most widely used artificial sweeteners.;Target: Cyclamic acid in the form of its sodium or calcium salt is one of the most widely used artificial sweeteners in food and pharmaceuticals. Cyclamic acid is in use in more than 50 countries, especially in combination with other sweeteners, to eliminate aftertaste. Wikipedia. MedChem Express HY-B0541
      Others MedChem Express HY-B0541
      Others TargetMol T0941
  • Gas Chromatography

Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.530
Molar Refractivity: 41.8±0.4 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.98
ACD/LogD (pH 5.5): -3.27
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.51
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 75 Å2
Polarizability: 16.6±0.5 10-24cm3
Surface Tension: 52.2±5.0 dyne/cm
Molar Volume: 135.3±5.0 cm3

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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