ChemSpider 2D Image | Ethyl 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-{[(4-chlorophenyl)sulfonyl]methyl}-1H-1,2,3-triazole-4-carboxylate | C14H13ClN6O5S

Ethyl 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-{[(4-chlorophenyl)sulfonyl]methyl}-1H-1,2,3-triazole-4-carboxylate

  • Molecular FormulaC14H13ClN6O5S
  • Average mass412.808 Da
  • Monoisotopic mass412.035675 Da
  • ChemSpider ID4457163

More details:

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

1-(4-Amino-1,2,5-oxadiazol-3-yl)-5-{[(4-chlorophényl)sulfonyl]méthyl}-1H-1,2,3-triazole-4-carboxylate d'éthyle [French] [ACD/IUPAC Name]
1H-1,2,3-Triazole-4-carboxylic acid, 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[[(4-chlorophenyl)sulfonyl]methyl]-, ethyl ester [ACD/Index Name]
Ethyl 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-{[(4-chlorophenyl)sulfonyl]methyl}-1H-1,2,3-triazole-4-carboxylate [ACD/IUPAC Name]
Ethyl-1-(4-amino-1,2,5-oxadiazol-3-yl)-5-{[(4-chlorphenyl)sulfonyl]methyl}-1H-1,2,3-triazol-4-carboxylat [German] [ACD/IUPAC Name]
1-(4-Amino-furazan-3-yl)-5-(4-chloro-benzenesulfonylmethyl)-1H-[1,2,3]triazole-4-carboxylic acid ethyl ester
ethyl 1-(4-amino(1,2,5-oxadiazol-3-yl))-5-{[(4-chlorophenyl)sulfonyl]methyl}-1,2,3-triazole-4-carboxylate

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

A3795/0161143 [DBID]

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

Density: 1.7±0.1 g/cm3
Boiling Point: 719.8±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 105.2±3.0 kJ/mol
Flash Point: 389.1±35.7 °C
Index of Refraction: 1.734
Molar Refractivity: 95.3±0.5 cm3
#H bond acceptors: 11
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 0.26
ACD/LogD (pH 5.5): 0.53
ACD/BCF (pH 5.5): 1.49
ACD/KOC (pH 5.5): 46.27
ACD/LogD (pH 7.4): 0.53
ACD/BCF (pH 7.4): 1.49
ACD/KOC (pH 7.4): 46.27
Polar Surface Area: 164 Å2
Polarizability: 37.8±0.5 10-24cm3
Surface Tension: 73.9±7.0 dyne/cm
Molar Volume: 237.8±7.0 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) =  0.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  570.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  245.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.79E-012  (Modified Grain method)
    Subcooled liquid VP: 4.39E-010 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):  870.7
       log Kow used: 0.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.3673e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.03E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.117E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.55  (KowWin est)
  Log Kaw used:  -18.484  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.034
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3090
   Biowin2 (Non-Linear Model)     :   0.0632
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0856  (months      )
   Biowin4 (Primary Survey Model) :   3.2074  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2967
   Biowin6 (MITI Non-Linear Model):   0.0005
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1148
 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):  5.85E-008 Pa (4.39E-010 mm Hg)
  Log Koa (Koawin est  ): 19.034
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  51.3 
       Octanol/air (Koa) model:  2.65E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  13.3401 E-12 cm3/molecule-sec
      Half-Life =     0.802 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.621 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    :  2513
      Log Koc:  3.400 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.776E-002  L/mol-sec
  Kb Half-Life at pH 8:     212.462  days   
  Kb Half-Life at pH 7:       5.817  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.55 (estimated)

 Volatilization from Water:
    Henry LC:  8.03E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.481E+017  hours   (6.173E+015 days)
    Half-Life from Model Lake : 1.616E+018  hours   (6.734E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       3e-010          19.2         1000       
   Water     47              1.44e+003    1000       
   Soil      52.9            2.88e+003    1000       
   Sediment  0.0947          1.3e+004     0          
     Persistence Time: 1.21e+003 hr

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