ChemSpider 2D Image | 2-(2,3-Dimethylphenoxy)-N-(1H-1,2,4-triazol-3-yl)acetamide | C12H14N4O2

2-(2,3-Dimethylphenoxy)-N-(1H-1,2,4-triazol-3-yl)acetamide

  • Molecular FormulaC12H14N4O2
  • Average mass246.265 Da
  • Monoisotopic mass246.111679 Da
  • ChemSpider ID587733

More details:

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

2-(2,3-Dimethylphenoxy)-N-(1H-1,2,4-triazol-3-yl)acetamid [German] [ACD/IUPAC Name]
2-(2,3-Dimethylphenoxy)-N-(1H-1,2,4-triazol-3-yl)acetamide [ACD/IUPAC Name]
2-(2,3-Diméthylphénoxy)-N-(1H-1,2,4-triazol-3-yl)acétamide [French] [ACD/IUPAC Name]
Acetamide, 2-(2,3-dimethylphenoxy)-N-4H-1,2,4-triazol-3-yl- [ACD/Index Name]
2-(2,3-dimethylphenoxy)-N-(1H-1,2,4-triazol-5-yl)acetamide
2-(2,3-Dimethyl-phenoxy)-N-(2H-[1,2,4]triazol-3-yl)-acetamide
2-(2,3-dimethylphenoxy)-N-(4H-1,2,4-triazol-3-yl)acetamide
2-(2,3-dimethylphenoxy)-N-4H-1,2,4-triazol-3-ylacetamide
303116-98-5 [RN]
N-(4H-1,2,4-triazol-3-yl)-2-(2,3-dimethylphenoxy)acetamide

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

BAS 06108042 [DBID]
ZINC00037580 [DBID]
ZINC00798381 [DBID]

    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: 1.631
    Molar Refractivity: 67.0±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 1.24
    ACD/LogD (pH 5.5): 1.41
    ACD/BCF (pH 5.5): 6.93
    ACD/KOC (pH 5.5): 139.05
    ACD/LogD (pH 7.4): 1.40
    ACD/BCF (pH 7.4): 6.83
    ACD/KOC (pH 7.4): 137.12
    Polar Surface Area: 80 Å2
    Polarizability: 26.6±0.5 10-24cm3
    Surface Tension: 61.1±3.0 dyne/cm
    Molar Volume: 188.2±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) =  2.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  471.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  199.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.14E-009  (Modified Grain method)
    Subcooled liquid VP: 1.46E-007 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):  231
       log Kow used: 2.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5855 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.53E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.002E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.38  (KowWin est)
  Log Kaw used:  -11.574  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.954
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0817
   Biowin2 (Non-Linear Model)     :   0.9963
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3929  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6379  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4666
   Biowin6 (MITI Non-Linear Model):   0.2993
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6531
 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):  1.95E-005 Pa (1.46E-007 mm Hg)
  Log Koa (Koawin est  ): 13.954
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.154 
       Octanol/air (Koa) model:  22.1 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.848 
       Mackay model           :  0.925 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  73.9995 E-12 cm3/molecule-sec
      Half-Life =     0.145 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.734 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.886 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  998.4
      Log Koc:  2.999 

 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 = 1.131 (BCF = 13.52)
       log Kow used: 2.38 (estimated)

 Volatilization from Water:
    Henry LC:  6.53E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.407E+010  hours   (5.863E+008 days)
    Half-Life from Model Lake : 1.535E+011  hours   (6.396E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               2.80  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.70  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       5e-006          3.47         1000       
   Water     17.3            900          1000       
   Soil      82.6            1.8e+003     1000       
   Sediment  0.115           8.1e+003     0          
     Persistence Time: 1.6e+003 hr

    Click to predict properties on the Chemicalize site


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