ChemSpider 2D Image | 3-Sulfamoylpropanoic acid | C3H7NO4S

3-Sulfamoylpropanoic acid

  • Molecular FormulaC3H7NO4S
  • Average mass153.157 Da
  • Monoisotopic mass153.009583 Da
  • ChemSpider ID10301561

More details:

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

3-(aminosulfonyl)propanoic acid
3-Sulfamoylpropanoic acid [ACD/IUPAC Name]
3-Sulfamoylpropansäure [German] [ACD/IUPAC Name]
Acide 3-sulfamoylpropanoïque [French] [ACD/IUPAC Name]
MFCD09971516 [MDL number]
Propanoic acid, 3-(aminosulfonyl)- [ACD/Index Name]
[15441-10-8] [RN]
15441-10-8 [RN]
252873-65-7 [RN]
3-(aminosulfonyl)propanoicacid
More...

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

CCRIS 4693 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.6±0.1 g/cm3
    Boiling Point: 407.8±47.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.0 mmHg at 25°C
    Enthalpy of Vaporization: 72.4±6.0 kJ/mol
    Flash Point: 200.4±29.3 °C
    Index of Refraction: 1.529
    Molar Refractivity: 30.0±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 3
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: -1.48
    ACD/LogD (pH 5.5): -2.75
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -4.49
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 106 Å2
    Polarizability: 11.9±0.5 10-24cm3
    Surface Tension: 73.9±3.0 dyne/cm
    Molar Volume: 97.4±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) =  -1.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  318.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  115.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.04E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000709 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: -1.33 (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-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.09E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.822E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.33  (KowWin est)
  Log Kaw used:  -9.068  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.738
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7473
   Biowin2 (Non-Linear Model)     :   0.8141
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2253  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0123  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5365
   Biowin6 (MITI Non-Linear Model):   0.5245
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0748
 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):  0.0945 Pa (0.000709 mm Hg)
  Log Koa (Koawin est  ): 7.738
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.17E-005 
       Octanol/air (Koa) model:  1.34E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00114 
       Mackay model           :  0.00253 
       Octanol/air (Koa) model:  0.00107 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  10.3424 E-12 cm3/molecule-sec
      Half-Life =     1.034 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    12.410 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00184 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.134
      Log Koc:  0.055 

 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: -1.33 (estimated)

 Volatilization from Water:
    Henry LC:  2.09E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.467E+007  hours   (1.444E+006 days)
    Half-Life from Model Lake : 3.782E+008  hours   (1.576E+007 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       0.000493        24.8         1000       
   Water     39              360          1000       
   Soil      60.9            720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr

    Click to predict properties on the Chemicalize site


    Advertisement