ChemSpider 2D Image | Ethyl 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-({[4-hydroxy-3,5-bis(2-methyl-2-propanyl)phenyl]sulfanyl}methyl)-1H-1,2,3-triazole-4-carboxylate | C22H30N6O4S

Ethyl 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-({[4-hydroxy-3,5-bis(2-methyl-2-propanyl)phenyl]sulfanyl}methyl)-1H-1,2,3-triazole-4-carboxylate

  • Molecular FormulaC22H30N6O4S
  • Average mass474.576 Da
  • Monoisotopic mass474.204926 Da
  • ChemSpider ID1423403

More details:

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

1-(4-Amino-1,2,5-oxadiazol-3-yl)-5-({[4-hydroxy-3,5-bis(2-méthyl-2-propanyl)phényl]sulfanyl}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-[[[3,5-bis(1,1-dimethylethyl)-4-hydroxyphenyl]thio]methyl]-, ethyl ester [ACD/Index Name]
Ethyl 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-({[4-hydroxy-3,5-bis(2-methyl-2-propanyl)phenyl]sulfanyl}methyl)-1H-1,2,3-triazole-4-carboxylate [ACD/IUPAC Name]
Ethyl-1-(4-amino-1,2,5-oxadiazol-3-yl)-5-({[4-hydroxy-3,5-bis(2-methyl-2-propanyl)phenyl]sulfanyl}methyl)-1H-1,2,3-triazol-4-carboxylat [German] [ACD/IUPAC Name]
ethyl 1-(4-amino(1,2,5-oxadiazol-3-yl))-5-{[3,5-bis(tert-butyl)-4-hydroxyphenylthio]methyl}-1,2,3-triazole-4-carboxylate
ethyl 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-{[(3,5-di-tert-butyl-4-hydroxyphenyl)sulfanyl]methyl}-1H-1,2,3-triazole-4-carboxylate
ethyl 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-{[(3,5-di-tert-butyl-4-hydroxyphenyl)thio]methyl}-1H-1,2,3-triazole-4-carboxylate

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

A2685/0114445 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 625.6±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 96.0±3.0 kJ/mol
Flash Point: 332.1±34.3 °C
Index of Refraction: 1.633
Molar Refractivity: 126.4±0.5 cm3
#H bond acceptors: 10
#H bond donors: 3
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 3.63
ACD/LogD (pH 5.5): 4.09
ACD/BCF (pH 5.5): 762.66
ACD/KOC (pH 5.5): 4025.04
ACD/LogD (pH 7.4): 4.09
ACD/BCF (pH 7.4): 761.60
ACD/KOC (pH 7.4): 4019.48
Polar Surface Area: 167 Å2
Polarizability: 50.1±0.5 10-24cm3
Surface Tension: 48.9±7.0 dyne/cm
Molar Volume: 354.0±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) =  4.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  607.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  262.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.17E-015  (Modified Grain method)
    Subcooled liquid VP: 3.66E-012 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):  0.6626
       log Kow used: 4.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  462.51 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.46E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.642E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.42  (KowWin est)
  Log Kaw used:  -19.413  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.833
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2100
   Biowin2 (Non-Linear Model)     :   0.0164
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7878  (months      )
   Biowin4 (Primary Survey Model) :   3.0164  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3012
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5868
 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):  4.88E-010 Pa (3.66E-012 mm Hg)
  Log Koa (Koawin est  ): 23.833
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.15E+003 
       Octanol/air (Koa) model:  1.67E+011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  56.1955 E-12 cm3/molecule-sec
      Half-Life =     0.190 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.284 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  5.361E+005
      Log Koc:  5.729 

 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 = 2.255 (BCF = 179.8)
       log Kow used: 4.42 (estimated)

 Volatilization from Water:
    Henry LC:  9.46E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.348E+018  hours   (5.618E+016 days)
    Half-Life from Model Lake : 1.471E+019  hours   (6.129E+017 days)

 Removal In Wastewater Treatment:
    Total removal:              51.76  percent
    Total biodegradation:        0.49  percent
    Total sludge adsorption:    51.27  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       1.85e-009       4.57         1000       
   Water     7.84            1.44e+003    1000       
   Soil      85.7            2.88e+003    1000       
   Sediment  6.42            1.3e+004     0          
     Persistence Time: 3.06e+003 hr


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