ChemSpider 2D Image | 2-({4-Amino-5-[(2,4-dimethylphenoxy)methyl]-4H-1,2,4-triazol-3-yl}sulfanyl)-N-[3-(2-methyl-2-propanyl)-1,2-oxazol-5-yl]acetamide | C20H26N6O3S

2-({4-Amino-5-[(2,4-dimethylphenoxy)methyl]-4H-1,2,4-triazol-3-yl}sulfanyl)-N-[3-(2-methyl-2-propanyl)-1,2-oxazol-5-yl]acetamide

  • Molecular FormulaC20H26N6O3S
  • Average mass430.524 Da
  • Monoisotopic mass430.178711 Da
  • ChemSpider ID11042064

More details:

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

2-({4-Amino-5-[(2,4-dimethylphenoxy)methyl]-4H-1,2,4-triazol-3-yl}sulfanyl)-N-[3-(2-methyl-2-propanyl)-1,2-oxazol-5-yl]acetamid [German] [ACD/IUPAC Name]
2-({4-Amino-5-[(2,4-dimethylphenoxy)methyl]-4H-1,2,4-triazol-3-yl}sulfanyl)-N-[3-(2-methyl-2-propanyl)-1,2-oxazol-5-yl]acetamide [ACD/IUPAC Name]
2-({4-Amino-5-[(2,4-diméthylphénoxy)méthyl]-4H-1,2,4-triazol-3-yl}sulfanyl)-N-[3-(2-méthyl-2-propanyl)-1,2-oxazol-5-yl]acétamide [French] [ACD/IUPAC Name]
Acetamide, 2-[[4-amino-5-[(2,4-dimethylphenoxy)methyl]-4H-1,2,4-triazol-3-yl]thio]-N-[3-(1,1-dimethylethyl)-5-isoxazolyl]- [ACD/Index Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.644
Molar Refractivity: 116.2±0.5 cm3
#H bond acceptors: 9
#H bond donors: 3
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 3.93
ACD/LogD (pH 5.5): 3.04
ACD/BCF (pH 5.5): 119.24
ACD/KOC (pH 5.5): 1066.33
ACD/LogD (pH 7.4): 3.04
ACD/BCF (pH 7.4): 119.22
ACD/KOC (pH 7.4): 1066.17
Polar Surface Area: 146 Å2
Polarizability: 46.1±0.5 10-24cm3
Surface Tension: 49.9±7.0 dyne/cm
Molar Volume: 321.0±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) =  2.75

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  618.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  268.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.16E-014  (Modified Grain method)
    Subcooled liquid VP: 2.4E-011 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):  8.939
       log Kow used: 2.75 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  18.215 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.01E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.270E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.75  (KowWin est)
  Log Kaw used:  -19.485  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.235
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8101
   Biowin2 (Non-Linear Model)     :   0.7800
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7736  (months      )
   Biowin4 (Primary Survey Model) :   3.2186  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0685
   Biowin6 (MITI Non-Linear Model):   0.0029
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2333
 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):  3.2E-009 Pa (2.4E-011 mm Hg)
  Log Koa (Koawin est  ): 22.235
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  937 
       Octanol/air (Koa) model:  4.22E+009 
   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 = 172.0177 E-12 cm3/molecule-sec
      Half-Life =     0.062 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.746 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    :  8.04E+005
      Log Koc:  5.905 

 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 = 1.414 (BCF = 25.93)
       log Kow used: 2.75 (estimated)

 Volatilization from Water:
    Henry LC:  8.01E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.517E+018  hours   (6.319E+016 days)
    Half-Life from Model Lake : 1.655E+019  hours   (6.894E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               4.05  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.94  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       2.95e-010       1.49         1000       
   Water     12.2            1.44e+003    1000       
   Soil      87.6            2.88e+003    1000       
   Sediment  0.174           1.3e+004     0          
     Persistence Time: 2.55e+003 hr

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