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Search term: MF = 'C_{4}H_{9}NO_{4}S'

ChemSpider 2D Image | 4-Morpholinesulfonic acid | C4H9NO4S

4-Morpholinesulfonic acid

  • Molecular FormulaC4H9NO4S
  • Average mass167.184 Da
  • Monoisotopic mass167.025223 Da
  • ChemSpider ID133447

More details:






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

4-Morpholinesulfonic acid [ACD/Index Name] [ACD/IUPAC Name]
4-Morpholinsulfonsäure [German] [ACD/IUPAC Name]
Acide 4-morpholinesulfonique [French] [ACD/IUPAC Name]
Morpholine-4-sulfonic acid
6427-18-5 [RN]
morpholinosulfonic acid
Morpholinosulphonate

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

BAS 00357071 [DBID]
ZINC03164866 [DBID]

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

Density: 1.6±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.559
Molar Refractivity: 34.5±0.4 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: -1.90
ACD/LogD (pH 5.5): -5.11
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -5.23
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 75 Å2
Polarizability: 13.7±0.5 10-24cm3
Surface Tension: 65.4±5.0 dyne/cm
Molar Volume: 106.9±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) =  -4.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  317.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  99.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.17E-006  (Modified Grain method)
    Subcooled liquid VP: 4.34E-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: -4.05 (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 :   1.41E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.797E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -4.05  (KowWin est)
  Log Kaw used:  -8.239  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.189
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3206
   Biowin2 (Non-Linear Model)     :   0.0576
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8211  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5968  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2952
   Biowin6 (MITI Non-Linear Model):   0.1882
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0988
 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):  0.00579 Pa (4.34E-005 mm Hg)
  Log Koa (Koawin est  ): 4.189
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000518 
       Octanol/air (Koa) model:  3.79E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0184 
       Mackay model           :  0.0398 
       Octanol/air (Koa) model:  3.03E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  74.9590 E-12 cm3/molecule-sec
      Half-Life =     0.143 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.712 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0291 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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: -4.05 (estimated)

 Volatilization from Water:
    Henry LC:  1.41E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.369E+006  hours   (2.237E+005 days)
    Half-Life from Model Lake : 5.857E+007  hours   (2.44E+006 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       0.00337         3.42         1000       
   Water     39.1            360          1000       
   Soil      60.9            720          1000       
   Sediment  0.0715          3.24e+003    0          
     Persistence Time: 576 hr




                    

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