ChemSpider 2D Image | N-Cyclohexyl-2-{2-ethoxy-4-[(4H-1,2,4-triazol-4-ylamino)methyl]phenoxy}acetamide | C19H27N5O3

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

  • Molecular FormulaC19H27N5O3
  • Average mass373.449 Da
  • Monoisotopic mass373.211395 Da
  • ChemSpider ID878254

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

Acetamide, N-cyclohexyl-2-[2-ethoxy-4-[(4H-1,2,4-triazol-4-ylamino)methyl]phenoxy]- [ACD/Index Name]
N-Cyclohexyl-2-{2-ethoxy-4-[(4H-1,2,4-triazol-4-ylamino)methyl]phenoxy}acetamid [German] [ACD/IUPAC Name]
N-Cyclohexyl-2-{2-ethoxy-4-[(4H-1,2,4-triazol-4-ylamino)methyl]phenoxy}acetamide [ACD/IUPAC Name]
N-Cyclohexyl-2-{2-éthoxy-4-[(4H-1,2,4-triazol-4-ylamino)méthyl]phénoxy}acétamide [French] [ACD/IUPAC Name]
708989-97-3 [RN]
AC1LKFPX
AGN-PC-0JZFPM
CHEMBL1465129
GOWIVYDFCGLRAX-UHFFFAOYSA-N
MLS002546860
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-465/42162841 [DBID]
MLS000050345 [DBID]
SMR000077605 [DBID]
ZINC00679650 [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: 1.617
    Molar Refractivity: 102.1±0.5 cm3
    #H bond acceptors: 8
    #H bond donors: 2
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 0
    ACD/LogP: 1.95
    ACD/LogD (pH 5.5): 1.79
    ACD/BCF (pH 5.5): 13.59
    ACD/KOC (pH 5.5): 225.07
    ACD/LogD (pH 7.4): 1.79
    ACD/BCF (pH 7.4): 13.63
    ACD/KOC (pH 7.4): 225.80
    Polar Surface Area: 90 Å2
    Polarizability: 40.5±0.5 10-24cm3
    Surface Tension: 49.3±7.0 dyne/cm
    Molar Volume: 291.9±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) =  1.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  547.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  234.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.55E-012  (Modified Grain method)
    Subcooled liquid VP: 1.73E-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):  98.16
       log Kow used: 1.94 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3553.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.33E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.781E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.94  (KowWin est)
  Log Kaw used:  -15.523  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.463
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0437
   Biowin2 (Non-Linear Model)     :   0.9926
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2034  (months      )
   Biowin4 (Primary Survey Model) :   3.6686  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3139
   Biowin6 (MITI Non-Linear Model):   0.0898
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4485
 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):  2.31E-007 Pa (1.73E-009 mm Hg)
  Log Koa (Koawin est  ): 17.463
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  13 
       Octanol/air (Koa) model:  7.13E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  90.0526 E-12 cm3/molecule-sec
      Half-Life =     0.119 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.425 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.174E+004
      Log Koc:  4.621 

 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 = 0.794 (BCF = 6.23)
       log Kow used: 1.94 (estimated)

 Volatilization from Water:
    Henry LC:  7.33E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.544E+014  hours   (6.432E+012 days)
    Half-Life from Model Lake : 1.684E+015  hours   (7.016E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               2.19  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.10  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       4.34e-008       2.85         1000       
   Water     24.5            1.44e+003    1000       
   Soil      75.4            2.88e+003    1000       
   Sediment  0.0902          1.3e+004     0          
     Persistence Time: 1.84e+003 hr

    Click to predict properties on the Chemicalize site


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