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Search term: BYRFAFDFSOWQNB (Found by InChIKey (skeleton match))

ChemSpider 2D Image | 2-{[4-(4-Ethoxyphenyl)-5-methyl-4H-1,2,4-triazol-3-yl]sulfanyl}-N,N-diethylacetamide | C17H24N4O2S

2-{[4-(4-Ethoxyphenyl)-5-methyl-4H-1,2,4-triazol-3-yl]sulfanyl}-N,N-diethylacetamide

  • Molecular FormulaC17H24N4O2S
  • Average mass348.463 Da
  • Monoisotopic mass348.161987 Da
  • ChemSpider ID847212

More details:






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

2-{[4-(4-Ethoxyphenyl)-5-methyl-4H-1,2,4-triazol-3-yl]sulfanyl}-N,N-diethylacetamid [German] [ACD/IUPAC Name]
2-{[4-(4-Ethoxyphenyl)-5-methyl-4H-1,2,4-triazol-3-yl]sulfanyl}-N,N-diethylacetamide [ACD/IUPAC Name]
2-{[4-(4-Éthoxyphényl)-5-méthyl-4H-1,2,4-triazol-3-yl]sulfanyl}-N,N-diéthylacétamide [French] [ACD/IUPAC Name]
Acetamide, 2-[[4-(4-ethoxyphenyl)-5-methyl-4H-1,2,4-triazol-3-yl]thio]-N,N-diethyl- [ACD/Index Name]
2-[4-(4-Ethoxy-phenyl)-5-methyl-4H-[1,2,4]triazol-3-ylsulfanyl]-N,N-diethyl-acetamide
2-{[4-(4-ethoxyphenyl)-5-methyl-4H-1,2,4-triazol-3-yl]thio}-N,N-diethylacetamide

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

MLS000536359 [DBID]
SMR000143396 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 533.9±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.0±3.0 kJ/mol
Flash Point: 276.7±32.9 °C
Index of Refraction: 1.587
Molar Refractivity: 99.1±0.5 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 3.55
ACD/LogD (pH 5.5): 2.95
ACD/BCF (pH 5.5): 103.42
ACD/KOC (pH 5.5): 963.02
ACD/LogD (pH 7.4): 2.95
ACD/BCF (pH 7.4): 103.44
ACD/KOC (pH 7.4): 963.22
Polar Surface Area: 86 Å2
Polarizability: 39.3±0.5 10-24cm3
Surface Tension: 42.5±7.0 dyne/cm
Molar Volume: 295.0±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) =  2.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  484.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  205.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.19E-010  (Modified Grain method)
    Subcooled liquid VP: 6.66E-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):  19.96
       log Kow used: 2.93 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  85.149 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.81E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.881E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.93  (KowWin est)
  Log Kaw used:  -15.131  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.061
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9784
   Biowin2 (Non-Linear Model)     :   0.9728
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2419  (months      )
   Biowin4 (Primary Survey Model) :   3.5590  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2705
   Biowin6 (MITI Non-Linear Model):   0.0594
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4420
 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):  8.88E-006 Pa (6.66E-008 mm Hg)
  Log Koa (Koawin est  ): 18.061
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.338 
       Octanol/air (Koa) model:  2.82E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.924 
       Mackay model           :  0.964 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  50.2291 E-12 cm3/molecule-sec
      Half-Life =     0.213 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.555 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.944 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.226E+005
      Log Koc:  5.089 

 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 = 1.555 (BCF = 35.9)
       log Kow used: 2.93 (estimated)

 Volatilization from Water:
    Henry LC:  1.81E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.038E+013  hours   (2.516E+012 days)
    Half-Life from Model Lake : 6.587E+014  hours   (2.745E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               5.14  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.02  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       1.77e-009       5.11         1000       
   Water     11.1            1.44e+003    1000       
   Soil      88.7            2.88e+003    1000       
   Sediment  0.235           1.3e+004     0          
     Persistence Time: 2.65e+003 hr




                    

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