ChemSpider 2D Image | N-(5-Chloro-2-methoxyphenyl)-3-(1H-1,2,4-triazol-1-yl)butanamide | C13H15ClN4O2

N-(5-Chloro-2-methoxyphenyl)-3-(1H-1,2,4-triazol-1-yl)butanamide

  • Molecular FormulaC13H15ClN4O2
  • Average mass294.737 Da
  • Monoisotopic mass294.088348 Da
  • ChemSpider ID13085932

More details:

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

1H-1,2,4-Triazole-1-propanamide, N-(5-chloro-2-methoxyphenyl)-β-methyl- [ACD/Index Name]
N-(5-Chlor-2-methoxyphenyl)-3-(1H-1,2,4-triazol-1-yl)butanamid [German] [ACD/IUPAC Name]
N-(5-Chloro-2-methoxyphenyl)-3-(1H-1,2,4-triazol-1-yl)butanamide [ACD/IUPAC Name]
N-(5-Chloro-2-méthoxyphényl)-3-(1H-1,2,4-triazol-1-yl)butanamide [French] [ACD/IUPAC Name]
898644-20-7 [RN]
AGN-PC-00Q6YY
AKOS024481100
AP-124/43383682
F3238-0053
MCULE-5111011922
More...

    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: 1.613
    Molar Refractivity: 76.9±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 1.37
    ACD/LogD (pH 5.5): 1.92
    ACD/BCF (pH 5.5): 16.91
    ACD/KOC (pH 5.5): 263.33
    ACD/LogD (pH 7.4): 1.92
    ACD/BCF (pH 7.4): 16.96
    ACD/KOC (pH 7.4): 263.97
    Polar Surface Area: 69 Å2
    Polarizability: 30.5±0.5 10-24cm3
    Surface Tension: 46.9±7.0 dyne/cm
    Molar Volume: 221.2±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) =  1.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  450.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  189.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.21E-009  (Modified Grain method)
    Subcooled liquid VP: 4.85E-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):  1446
       log Kow used: 1.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1079.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.11E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.470E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.12  (KowWin est)
  Log Kaw used:  -11.064  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.184
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7669
   Biowin2 (Non-Linear Model)     :   0.8516
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2289  (months      )
   Biowin4 (Primary Survey Model) :   3.5397  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2040
   Biowin6 (MITI Non-Linear Model):   0.0463
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7322
 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):  6.47E-005 Pa (4.85E-007 mm Hg)
  Log Koa (Koawin est  ): 12.184
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0464 
       Octanol/air (Koa) model:  0.375 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.626 
       Mackay model           :  0.788 
       Octanol/air (Koa) model:  0.968 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  17.0799 E-12 cm3/molecule-sec
      Half-Life =     0.626 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.515 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.707 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3125
      Log Koc:  3.495 

 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 = 0.165 (BCF = 1.463)
       log Kow used: 1.12 (estimated)

 Volatilization from Water:
    Henry LC:  2.11E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.764E+009  hours   (1.985E+008 days)
    Half-Life from Model Lake : 5.197E+010  hours   (2.165E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.90  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.81  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       7.22e-006       15           1000       
   Water     41.6            1.44e+003    1000       
   Soil      58.3            2.88e+003    1000       
   Sediment  0.0917          1.3e+004     0          
     Persistence Time: 1.32e+003 hr

    Click to predict properties on the Chemicalize site


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