ChemSpider 2D Image | Cyclamic acid | C6H13NO3S

Cyclamic acid

  • Molecular FormulaC6H13NO3S
  • Average mass179.237 Da
  • Monoisotopic mass179.061615 Da
  • ChemSpider ID7252

More details:



Featured data source



Validated by Experts, Validated by Users, Non-Validated, Removed by Users

100-88-9 [RN]
202-898-1 [EINECS]
Acide cyclohexylsulfamique [French] [ACD/IUPAC Name]
Cyclohexylaminesulfonic acid
Cyclohexylsulfamic acid [ACD/IUPAC Name]
Cyclohexylsulfamidsäure [German] [ACD/IUPAC Name]
Sulfamic acid, N-cyclohexyl- [ACD/Index Name]
[100-88-9]
139-05-9 [RN]
More...

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

29550_FLUKA [DBID]
AIDS160144 [DBID]
AIDS-160144 [DBID]
BRN 2208885 [DBID]
C02824 [DBID]
CHEBI:15964 [DBID]
D02442 [DBID]
HSDB 275 [DBID]
NSC 220327 [DBID]
NSC220327 [DBID]
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  • 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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