ChemSpider 2D Image | 3-(cyclohexylamino)propanesulfonic acid | C9H19NO3S

3-(cyclohexylamino)propanesulfonic acid

  • Molecular FormulaC9H19NO3S
  • Average mass221.317 Da
  • Monoisotopic mass221.108566 Da
  • ChemSpider ID63979

More details:



Featured data source



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

3-(cyclohexylamino)propanesulfonic acid
1135-40-6 [RN]
1-Propanesulfonic acid, 3-(cyclohexylamino)- [ACD/Index Name]
214-492-1 [EINECS]
3-(Cyclohexylamino)-1-propanesulfonic acid [ACD/IUPAC Name]
3-(Cyclohexylamino)-1-propansulfonsäure [German] [ACD/IUPAC Name]
3-(Cyclohexylamino)propane-1-sulfonic acid
3-Cyclohexylamino-Propane-1-Sulfonic Acid
3-cyclohexylaminopropane-1-sulphonic acid
3-Cyclohexylaminopropanesulfonic Acid
More...

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

4W981O1LXP [DBID]
MFCD00003837 [DBID]
29337_FLUKA [DBID]
82606_FLUKA [DBID]
82607_FLUKA [DBID]
82608_FLUKA [DBID]
BRN 2835588 [DBID]
C2632_SIGMA [DBID]
C6070_SIGMA [DBID]
C-9227 [DBID]
More...

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

Density: 1.2±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.515
Molar Refractivity: 55.7±0.4 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 0.05
ACD/LogD (pH 5.5): -2.91
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.91
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 75 Å2
Polarizability: 22.1±0.5 10-24cm3
Surface Tension: 47.2±5.0 dyne/cm
Molar Volume: 184.6±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) =  -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




                    

Click to predict properties on the Chemicalize site






Advertisement