Found 78 results

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

ChemSpider 2D Image | MFCD09734097 | C4H9NO4S

MFCD09734097

  • Molecular FormulaC4H9NO4S
  • Average mass167.184 Da
  • Monoisotopic mass167.025223 Da
  • ChemSpider ID10289837

More details:






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

3-Sulfamoylpropanoate de méthyle [French] [ACD/IUPAC Name]
methyl 3-(aminosulfonyl)propanoate
Methyl 3-sulfamoylpropanoate [ACD/IUPAC Name]
Methyl-3-sulfamoylpropanoat [German] [ACD/IUPAC Name]
MFCD09734097
Propanoic acid, 3-(aminosulfonyl)-, methyl ester [ACD/Index Name]
15441-08-4 [RN]
3-?(aminosulfonyl)?-Propanoic acid?, methyl ester
3-Sulfamoyl-propionic acid methyl ester
METHYL 3-SULFAMOYLPROPANOATE|METHYL 3-SULFAMOYLPROPANOATE
More...

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

CCRIS 4693 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Not Available Novochemy [NC-45457]
    • Safety:

      20/21/22 Novochemy [NC-45457]
      20/21/36/37/39 Novochemy [NC-45457]
      GHS07; GHS09 Novochemy [NC-45457]
      H332; H403 Novochemy [NC-45457]
      P102; P210; P262; P270; P302+P352; P308+P313 Novochemy [NC-45457]
      R52/1423 Novochemy [NC-45457]
      Warning Novochemy [NC-45457]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 312.3±44.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 55.3±3.0 kJ/mol
Flash Point: 142.7±28.4 °C
Index of Refraction: 1.480
Molar Refractivity: 34.9±0.4 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: -1.02
ACD/LogD (pH 5.5): -1.01
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 6.75
ACD/LogD (pH 7.4): -1.01
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 6.73
Polar Surface Area: 95 Å2
Polarizability: 13.8±0.5 10-24cm3
Surface Tension: 51.1±3.0 dyne/cm
Molar Volume: 122.8±3.0 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) =  -1.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  276.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  70.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00246  (Modified Grain method)
    Subcooled liquid VP: 0.00658 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):  4.919e+005
       log Kow used: -1.04 (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:
       Esters

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.68E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.100E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.04  (KowWin est)
  Log Kaw used:  -6.564  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.524
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8421
   Biowin2 (Non-Linear Model)     :   0.9911
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9699  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8355  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6578
   Biowin6 (MITI Non-Linear Model):   0.7357
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9803
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.877 Pa (0.00658 mm Hg)
  Log Koa (Koawin est  ): 5.524
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.42E-006 
       Octanol/air (Koa) model:  8.2E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000123 
       Mackay model           :  0.000273 
       Octanol/air (Koa) model:  6.56E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   9.5345 E-12 cm3/molecule-sec
      Half-Life =     1.122 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    13.462 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000198 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.07
      Log Koc:  0.783 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.080E-001  L/mol-sec
  Kb Half-Life at pH 8:      74.282  days   
  Kb Half-Life at pH 7:       2.034  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -1.04 (estimated)

 Volatilization from Water:
    Henry LC:  6.68E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.133E+005  hours   (4722 days)
    Half-Life from Model Lake : 1.236E+006  hours   (5.152E+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       0.15            26.9         1000       
   Water     39.4            360          1000       
   Soil      60.4            720          1000       
   Sediment  0.0721          3.24e+003    0          
     Persistence Time: 559 hr




                    

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