ChemSpider 2D Image | (2S,3R)-3-{[Amino(phenyl)acetyl]amino}-2-methyl-4-oxo-1-azetidinesulfonic acid | C12H15N3O5S

(2S,3R)-3-{[Amino(phenyl)acetyl]amino}-2-methyl-4-oxo-1-azetidinesulfonic acid

  • Molecular FormulaC12H15N3O5S
  • Average mass313.330 Da
  • Monoisotopic mass313.073242 Da
  • ChemSpider ID113669
  • defined stereocentres - 2 of 3 defined stereocentres


More details:






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

(2S,3R)-3-{[Amino(phenyl)acetyl]amino}-2-methyl-4-oxo-1-azetidinesulfonic acid [ACD/IUPAC Name]
(2S,3R)-3-{[Amino(phenyl)acetyl]amino}-2-methyl-4-oxo-1-azetidinsulfonsäure [German] [ACD/IUPAC Name]
1-Azetidinesulfonic acid, 3-[(2-amino-2-phenylacetyl)amino]-2-methyl-4-oxo-, (2S,3R)- [ACD/Index Name]
Acide (2S,3R)-3-[(2-amino-2-phénylacétyl)amino]-2-méthyl-4-oxo-1-azétidinesulfonique [French] [ACD/IUPAC Name]
102821-03-4 [RN]
3-(2-amino-2-phenylacetamido)-2-methyl-4-oxo-1-azetidinesulfonic acid
Apmoaz

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: 1.661
Molar Refractivity: 74.2±0.4 cm3
#H bond acceptors: 8
#H bond donors: 4
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: -2.05
ACD/LogD (pH 5.5): -4.76
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -5.44
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 138 Å2
Polarizability: 29.4±0.5 10-24cm3
Surface Tension: 79.7±5.0 dyne/cm
Molar Volume: 200.7±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) =  -4.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  581.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  250.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.96E-015  (Modified Grain method)
    Subcooled liquid VP: 5.59E-013 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: -4.17 (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
       Benzyl Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.10E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.081E-022 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -4.17  (KowWin est)
  Log Kaw used:  -14.897  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.727
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0904
   Biowin2 (Non-Linear Model)     :   0.9846
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4990  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6493  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0035
   Biowin6 (MITI Non-Linear Model):   0.0050
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2189
 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):  7.45E-011 Pa (5.59E-013 mm Hg)
  Log Koa (Koawin est  ): 10.727
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.03E+004 
       Octanol/air (Koa) model:  0.0131 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.512 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  70.7050 E-12 cm3/molecule-sec
      Half-Life =     0.151 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.815 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  799.1
      Log Koc:  2.903 

 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: -4.17 (estimated)

 Volatilization from Water:
    Henry LC:  3.1E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.343E+013  hours   (1.393E+012 days)
    Half-Life from Model Lake : 3.647E+014  hours   (1.52E+013 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       0.00116         3.63         1000       
   Water     46.5            900          1000       
   Soil      53.4            1.8e+003     1000       
   Sediment  0.0892          8.1e+003     0          
     Persistence Time: 970 hr




                    

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