ChemSpider 2D Image | 2-({4-Amino-5-[(2,4-dimethylphenoxy)methyl]-4H-1,2,4-triazol-3-yl}sulfanyl)-N-cyclohexyl-N-methylacetamide | C20H29N5O2S

2-({4-Amino-5-[(2,4-dimethylphenoxy)methyl]-4H-1,2,4-triazol-3-yl}sulfanyl)-N-cyclohexyl-N-methylacetamide

  • Molecular FormulaC20H29N5O2S
  • Average mass403.542 Da
  • Monoisotopic mass403.204193 Da
  • ChemSpider ID5946936

More details:

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

2-({4-Amino-5-[(2,4-dimethylphenoxy)methyl]-4H-1,2,4-triazol-3-yl}sulfanyl)-N-cyclohexyl-N-methylacetamid [German] [ACD/IUPAC Name]
2-({4-Amino-5-[(2,4-dimethylphenoxy)methyl]-4H-1,2,4-triazol-3-yl}sulfanyl)-N-cyclohexyl-N-methylacetamide [ACD/IUPAC Name]
2-({4-Amino-5-[(2,4-diméthylphénoxy)méthyl]-4H-1,2,4-triazol-3-yl}sulfanyl)-N-cyclohexyl-N-méthylacétamide [French] [ACD/IUPAC Name]
Acetamide, 2-[[4-amino-5-[(2,4-dimethylphenoxy)methyl]-4H-1,2,4-triazol-3-yl]thio]-N-cyclohexyl-N-methyl- [ACD/Index Name]

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

ZINC05321037 [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: 633.0±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 93.6±3.0 kJ/mol
Flash Point: 336.6±34.3 °C
Index of Refraction: 1.640
Molar Refractivity: 112.5±0.5 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.93
ACD/LogD (pH 5.5): 3.03
ACD/BCF (pH 5.5): 118.63
ACD/KOC (pH 5.5): 1062.45
ACD/LogD (pH 7.4): 3.03
ACD/BCF (pH 7.4): 118.64
ACD/KOC (pH 7.4): 1062.51
Polar Surface Area: 112 Å2
Polarizability: 44.6±0.5 10-24cm3
Surface Tension: 49.6±7.0 dyne/cm
Molar Volume: 312.3±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) =  3.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  560.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  240.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.68E-012  (Modified Grain method)
    Subcooled liquid VP: 7.94E-010 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):  4.432
       log Kow used: 3.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  189.38 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.68E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.409E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.30  (KowWin est)
  Log Kaw used:  -16.718  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.018
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0068
   Biowin2 (Non-Linear Model)     :   0.9668
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0454  (months      )
   Biowin4 (Primary Survey Model) :   3.4110  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0462
   Biowin6 (MITI Non-Linear Model):   0.0103
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2051
 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):  1.06E-007 Pa (7.94E-010 mm Hg)
  Log Koa (Koawin est  ): 20.018
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  28.3 
       Octanol/air (Koa) model:  2.56E+007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  78.5044 E-12 cm3/molecule-sec
      Half-Life =     0.136 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.635 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.375E+005
      Log Koc:  5.376 

 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 = 1.840 (BCF = 69.23)
       log Kow used: 3.30 (estimated)

 Volatilization from Water:
    Henry LC:  4.68E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.513E+015  hours   (1.047E+014 days)
    Half-Life from Model Lake : 2.742E+016  hours   (1.142E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               9.22  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     9.07  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       4.13e-009       3.27         1000       
   Water     9.64            1.44e+003    1000       
   Soil      89.9            2.88e+003    1000       
   Sediment  0.502           1.3e+004     0          
     Persistence Time: 2.78e+003 hr

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