ChemSpider 2D Image | 2-{[1-(2-Ethoxyphenyl)-1H-tetrazol-5-yl]sulfanyl}-N-[3-(2-methyl-2-propanyl)-1,2-oxazol-5-yl]acetamide | C18H22N6O3S

2-{[1-(2-Ethoxyphenyl)-1H-tetrazol-5-yl]sulfanyl}-N-[3-(2-methyl-2-propanyl)-1,2-oxazol-5-yl]acetamide

  • Molecular FormulaC18H22N6O3S
  • Average mass402.471 Da
  • Monoisotopic mass402.147400 Da
  • ChemSpider ID7554773

More details:






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

2-{[1-(2-Ethoxyphenyl)-1H-tetrazol-5-yl]sulfanyl}-N-[3-(2-methyl-2-propanyl)-1,2-oxazol-5-yl]acetamid [German] [ACD/IUPAC Name]
2-{[1-(2-Ethoxyphenyl)-1H-tetrazol-5-yl]sulfanyl}-N-[3-(2-methyl-2-propanyl)-1,2-oxazol-5-yl]acetamide [ACD/IUPAC Name]
2-{[1-(2-Éthoxyphényl)-1H-tétrazol-5-yl]sulfanyl}-N-[3-(2-méthyl-2-propanyl)-1,2-oxazol-5-yl]acétamide [French] [ACD/IUPAC Name]
Acetamide, N-[3-(1,1-dimethylethyl)-5-isoxazolyl]-2-[[1-(2-ethoxyphenyl)-1H-tetrazol-5-yl]thio]- [ACD/Index Name]

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

ZINC08132016 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.648
Molar Refractivity: 108.3±0.5 cm3
#H bond acceptors: 9
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 4.11
ACD/LogD (pH 5.5): 2.77
ACD/BCF (pH 5.5): 74.83
ACD/KOC (pH 5.5): 763.98
ACD/LogD (pH 7.4): 2.77
ACD/BCF (pH 7.4): 74.82
ACD/KOC (pH 7.4): 763.81
Polar Surface Area: 133 Å2
Polarizability: 42.9±0.5 10-24cm3
Surface Tension: 51.2±7.0 dyne/cm
Molar Volume: 297.7±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) =  2.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  576.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  248.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.1E-012  (Modified Grain method)
    Subcooled liquid VP: 2.94E-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):  32.43
       log Kow used: 2.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  220.78 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.16E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.796E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.29  (KowWin est)
  Log Kaw used:  -18.324  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.614
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7141
   Biowin2 (Non-Linear Model)     :   0.6248
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9853  (months      )
   Biowin4 (Primary Survey Model) :   3.3962  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0458
   Biowin6 (MITI Non-Linear Model):   0.0070
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6315
 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):  3.92E-008 Pa (2.94E-010 mm Hg)
  Log Koa (Koawin est  ): 20.614
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  76.5 
       Octanol/air (Koa) model:  1.01E+008 
   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 = 155.8141 E-12 cm3/molecule-sec
      Half-Life =     0.069 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.824 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    :  3.211E+005
      Log Koc:  5.507 

 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 = 1.067 (BCF = 11.67)
       log Kow used: 2.29 (estimated)

 Volatilization from Water:
    Henry LC:  1.16E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.013E+017  hours   (4.219E+015 days)
    Half-Life from Model Lake : 1.105E+018  hours   (4.603E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               2.62  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.52  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       3.66e-010       1.65         1000       
   Water     17.6            1.44e+003    1000       
   Soil      82.3            2.88e+003    1000       
   Sediment  0.105           1.3e+004     0          
     Persistence Time: 2.18e+003 hr




                    

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