ChemSpider 2D Image | 2-(2-Bromo-4-isopropylphenoxy)-N-(1H-1,2,4-triazol-5-yl)acetamide | C13H15BrN4O2

2-(2-Bromo-4-isopropylphenoxy)-N-(1H-1,2,4-triazol-5-yl)acetamide

  • Molecular FormulaC13H15BrN4O2
  • Average mass339.188 Da
  • Monoisotopic mass338.037842 Da
  • ChemSpider ID741154

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

2-(2-Brom-4-isopropylphenoxy)-N-(1H-1,2,4-triazol-5-yl)acetamid [German] [ACD/IUPAC Name]
2-(2-Bromo-4-isopropylphenoxy)-N-(1H-1,2,4-triazol-5-yl)acetamide [ACD/IUPAC Name]
2-(2-Bromo-4-isopropylphénoxy)-N-(1H-1,2,4-triazol-5-yl)acétamide [French] [ACD/IUPAC Name]
2-[2-bromo-4-(propan-2-yl)phenoxy]-N-(4H-1,2,4-triazol-3-yl)acetamide
Acetamide, 2-[2-bromo-4-(1-methylethyl)phenoxy]-N-1H-1,2,4-triazol-5-yl- [ACD/Index Name]
2-(2-bromo-4-isopropyl-phenoxy)-N-(1H-1,2,4-triazol-5-yl)acetamide
2-(2-bromo-4-isopropylphenoxy)-N-4H-1,2,4-triazol-3-ylacetamide
2-(2-bromo-4-propan-2-ylphenoxy)-N-(1H-1,2,4-triazol-5-yl)acetamide
667878-90-2 [RN]
AC1LI3D5
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AO-081/41933123 [DBID]
ZINC00382534 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.633
    Molar Refractivity: 79.3±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 2.23
    ACD/LogD (pH 5.5): 2.66
    ACD/BCF (pH 5.5): 62.21
    ACD/KOC (pH 5.5): 669.21
    ACD/LogD (pH 7.4): 2.66
    ACD/BCF (pH 7.4): 62.10
    ACD/KOC (pH 7.4): 668.02
    Polar Surface Area: 80 Å2
    Polarizability: 31.4±0.5 10-24cm3
    Surface Tension: 59.5±3.0 dyne/cm
    Molar Volume: 221.9±3.0 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) =  3.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  506.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  215.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.76E-010  (Modified Grain method)
    Subcooled liquid VP: 1.89E-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):  5.722
       log Kow used: 3.63 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  648.49 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.16E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.373E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.63  (KowWin est)
  Log Kaw used:  -11.769  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.399
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8725
   Biowin2 (Non-Linear Model)     :   0.8840
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1264  (months      )
   Biowin4 (Primary Survey Model) :   3.4189  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2650
   Biowin6 (MITI Non-Linear Model):   0.0875
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1500
 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):  2.52E-006 Pa (1.89E-008 mm Hg)
  Log Koa (Koawin est  ): 15.399
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.19 
       Octanol/air (Koa) model:  615 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.977 
       Mackay model           :  0.99 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  14.6013 E-12 cm3/molecule-sec
      Half-Life =     0.733 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.790 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.983 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2983
      Log Koc:  3.475 

 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 = 2.095 (BCF = 124.4)
       log Kow used: 3.63 (estimated)

 Volatilization from Water:
    Henry LC:  4.16E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.592E+010  hours   (1.08E+009 days)
    Half-Life from Model Lake : 2.828E+011  hours   (1.178E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              16.34  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    16.13  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       1.34e-005       17.6         1000       
   Water     8.98            1.44e+003    1000       
   Soil      89.9            2.88e+003    1000       
   Sediment  1.07            1.3e+004     0          
     Persistence Time: 2.85e+003 hr

    Click to predict properties on the Chemicalize site


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