ChemSpider 2D Image | N-Cyclohexyl-2-{2-methoxy-4-[(4H-1,2,4-triazol-4-ylamino)methyl]phenoxy}acetamide | C18H25N5O3

N-Cyclohexyl-2-{2-methoxy-4-[(4H-1,2,4-triazol-4-ylamino)methyl]phenoxy}acetamide

  • Molecular FormulaC18H25N5O3
  • Average mass359.423 Da
  • Monoisotopic mass359.195740 Da
  • ChemSpider ID849079

More details:

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

Acetamide, N-cyclohexyl-2-[2-methoxy-4-[(4H-1,2,4-triazol-4-ylamino)methyl]phenoxy]- [ACD/Index Name]
N-Cyclohexyl-2-{2-methoxy-4-[(4H-1,2,4-triazol-4-ylamino)methyl]phenoxy}acetamid [German] [ACD/IUPAC Name]
N-Cyclohexyl-2-{2-methoxy-4-[(4H-1,2,4-triazol-4-ylamino)methyl]phenoxy}acetamide [ACD/IUPAC Name]
N-Cyclohexyl-2-{2-méthoxy-4-[(4H-1,2,4-triazol-4-ylamino)méthyl]phénoxy}acétamide [French] [ACD/IUPAC Name]
708998-19-0 [RN]
AC1LJT50
AGN-PC-0JYW69
CHEMBL1496500
HMS2420M07
MolPort-000-862-606
More...

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

AP-970/42167997 [DBID]
MLS000536940 [DBID]
SMR000143577 [DBID]
ZINC00623858 [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: 1.625
    Molar Refractivity: 97.5±0.5 cm3
    #H bond acceptors: 8
    #H bond donors: 2
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 1.42
    ACD/LogD (pH 5.5): 1.44
    ACD/BCF (pH 5.5): 7.29
    ACD/KOC (pH 5.5): 144.09
    ACD/LogD (pH 7.4): 1.44
    ACD/BCF (pH 7.4): 7.31
    ACD/KOC (pH 7.4): 144.56
    Polar Surface Area: 90 Å2
    Polarizability: 38.6±0.5 10-24cm3
    Surface Tension: 50.3±7.0 dyne/cm
    Molar Volume: 275.8±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) =  1.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  535.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  229.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.2E-011  (Modified Grain method)
    Subcooled liquid VP: 3.44E-009 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):  313.9
       log Kow used: 1.45 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11777 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.52E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.315E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.45  (KowWin est)
  Log Kaw used:  -15.647  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.097
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0504
   Biowin2 (Non-Linear Model)     :   0.9939
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2344  (months      )
   Biowin4 (Primary Survey Model) :   3.6888  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3062
   Biowin6 (MITI Non-Linear Model):   0.0878
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4744
 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):  4.59E-007 Pa (3.44E-009 mm Hg)
  Log Koa (Koawin est  ): 17.097
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.54 
       Octanol/air (Koa) model:  3.07E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  84.7088 E-12 cm3/molecule-sec
      Half-Life =     0.126 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.515 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.263E+004
      Log Koc:  4.355 

 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 = 0.416 (BCF = 2.608)
       log Kow used: 1.45 (estimated)

 Volatilization from Water:
    Henry LC:  5.52E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.011E+014  hours   (8.379E+012 days)
    Half-Life from Model Lake : 2.194E+015  hours   (9.14E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               1.96  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.87  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       2.02e-008       3.03         1000       
   Water     35.7            1.44e+003    1000       
   Soil      64.2            2.88e+003    1000       
   Sediment  0.0892          1.3e+004     0          
     Persistence Time: 1.46e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement