ChemSpider 2D Image | Ethyl (2S,3R)-3-ethyl-1-[(4-nitrophenyl)sulfonyl]-4-oxo-2-azetidinecarboxylate | C14H16N2O7S

Ethyl (2S,3R)-3-ethyl-1-[(4-nitrophenyl)sulfonyl]-4-oxo-2-azetidinecarboxylate

  • Molecular FormulaC14H16N2O7S
  • Average mass356.351 Da
  • Monoisotopic mass356.067810 Da
  • ChemSpider ID8721547

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(2S,3R)-3-Éthyl-1-[(4-nitrophényl)sulfonyl]-4-oxo-2-azétidinecarboxylate d'éthyle [French] [ACD/IUPAC Name]
2-Azetidinecarboxylic acid, 3-ethyl-1-((4-nitrophenyl)sulfonyl)-4-oxo-, ethyl ester, trans-
2-Azetidinecarboxylic acid, 3-ethyl-1-[(4-nitrophenyl)sulfonyl]-4-oxo-, ethyl ester, (2S,3R)- [ACD/Index Name]
Ethyl (2S,3R)-3-ethyl-1-[(4-nitrophenyl)sulfonyl]-4-oxo-2-azetidinecarboxylate [ACD/IUPAC Name]
Ethyl-(2S,3R)-3-ethyl-1-[(4-nitrophenyl)sulfonyl]-4-oxo-2-azetidincarboxylat [German] [ACD/IUPAC Name]
127020-81-9 [RN]

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

L 652117 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 505.8±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 77.6±3.0 kJ/mol
Flash Point: 259.7±32.9 °C
Index of Refraction: 1.575
Molar Refractivity: 82.4±0.4 cm3
#H bond acceptors: 9
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 2.34
ACD/LogD (pH 5.5): 2.23
ACD/BCF (pH 5.5): 29.12
ACD/KOC (pH 5.5): 388.74
ACD/LogD (pH 7.4): 2.23
ACD/BCF (pH 7.4): 29.12
ACD/KOC (pH 7.4): 388.74
Polar Surface Area: 135 Å2
Polarizability: 32.7±0.5 10-24cm3
Surface Tension: 56.8±3.0 dyne/cm
Molar Volume: 249.3±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) =  1.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  514.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  219.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.82E-011  (Modified Grain method)
    Subcooled liquid VP: 1.17E-008 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):  100.1
       log Kow used: 1.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  32.338 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.81E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.600E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.60  (KowWin est)
  Log Kaw used:  -10.624  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.224
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4470
   Biowin2 (Non-Linear Model)     :   0.3821
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3823  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4542  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0344
   Biowin6 (MITI Non-Linear Model):   0.0014
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3839
 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):  1.56E-006 Pa (1.17E-008 mm Hg)
  Log Koa (Koawin est  ): 12.224
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.92 
       Octanol/air (Koa) model:  0.411 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.986 
       Mackay model           :  0.994 
       Octanol/air (Koa) model:  0.97 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  23.8326 E-12 cm3/molecule-sec
      Half-Life =     0.449 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.386 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.99 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  675.3
      Log Koc:  2.829 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.249E-005  L/mol-sec
  Kb Half-Life at pH 8:     675.915  years  
  Kb Half-Life at pH 7:    6759.149  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.529 (BCF = 3.38)
       log Kow used: 1.60 (estimated)

 Volatilization from Water:
    Henry LC:  5.81E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.902E+009  hours   (7.926E+007 days)
    Half-Life from Model Lake : 2.075E+010  hours   (8.647E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               2.01  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.91  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       0.000711        10.8         1000       
   Water     30.9            900          1000       
   Soil      69              1.8e+003     1000       
   Sediment  0.0831          8.1e+003     0          
     Persistence Time: 1.23e+003 hr

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