ChemSpider 2D Image | (2R,3S)-3-Amino-2-methyl-4-oxo-1-azetidinesulfonic Acid | C4H8N2O4S

(2R,3S)-3-Amino-2-methyl-4-oxo-1-azetidinesulfonic Acid

  • Molecular FormulaC4H8N2O4S
  • Average mass180.182 Da
  • Monoisotopic mass180.020477 Da
  • ChemSpider ID9259621

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(2R,3S)-3-Amino-2-methyl-4-oxo-1-azetidinesulfonic Acid [ACD/IUPAC Name]
(2R,3S)-3-Amino-2-methyl-4-oxo-1-azetidinsulfonsäure [German] [ACD/IUPAC Name]
1-Azetidinesulfonic acid, 3-amino-2-methyl-4-oxo-, (2R,3S)- [ACD/Index Name]
80082-65-1 [RN]
Acide (2R,3S)-3-amino-2-méthyl-4-oxo-1-azétidinesulfonique [French] [ACD/IUPAC Name]
(2R,3S)-3-Amino-2-methyl-4-oxoazetidine-1-sulfonic acid
(2R,3S)-3-azaniumyl-2-methyl-4-oxoazetidine-1-sulfonate
(2R-cis)-3-amino-2-methyl-4-oxo-1-azetidine-sulfonic acid
(2S,3S)-3-Amino-2-methyl-4-oxo-1-azetidinesulfonicacid
(2S-Trans)-3-Amino-2-methyl-4-oxo-1-azetidinesulfonic Acid
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.8±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.627
    Molar Refractivity: 36.4±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 3
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: -2.91
    ACD/LogD (pH 5.5): -5.78
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -6.29
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 109 Å2
    Polarizability: 14.4±0.5 10-24cm3
    Surface Tension: 87.5±5.0 dyne/cm
    Molar Volume: 102.8±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) =  -5.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  384.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  153.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.47E-008  (Modified Grain method)
    Subcooled liquid VP: 5.11E-007 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: -5.03 (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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.64E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.856E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -5.03  (KowWin est)
  Log Kaw used:  -11.827  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.797
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8156
   Biowin2 (Non-Linear Model)     :   0.8264
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8254  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6311  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2347
   Biowin6 (MITI Non-Linear Model):   0.0392
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0127
 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):  6.81E-005 Pa (5.11E-007 mm Hg)
  Log Koa (Koawin est  ): 6.797
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.044 
       Octanol/air (Koa) model:  1.54E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.614 
       Mackay model           :  0.779 
       Octanol/air (Koa) model:  0.000123 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  49.6533 E-12 cm3/molecule-sec
      Half-Life =     0.215 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.585 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.696 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  17.58
      Log Koc:  1.245 

 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: -5.03 (estimated)

 Volatilization from Water:
    Henry LC:  3.64E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.159E+010  hours   (8.996E+008 days)
    Half-Life from Model Lake : 2.355E+011  hours   (9.814E+009 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       2.52e-006       5.17         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


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