ChemSpider 2D Image | N-Cyclohexyl-2-({5-[(2-ethoxy-4-methylphenoxy)methyl]-4-methyl-4H-1,2,4-triazol-3-yl}sulfanyl)acetamide | C21H30N4O3S

N-Cyclohexyl-2-({5-[(2-ethoxy-4-methylphenoxy)methyl]-4-methyl-4H-1,2,4-triazol-3-yl}sulfanyl)acetamide

  • Molecular FormulaC21H30N4O3S
  • Average mass418.553 Da
  • Monoisotopic mass418.203857 Da
  • ChemSpider ID1089072

More details:






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

Acetamide, N-cyclohexyl-2-[[5-[(2-ethoxy-4-methylphenoxy)methyl]-4-methyl-4H-1,2,4-triazol-3-yl]thio]- [ACD/Index Name]
N-Cyclohexyl-2-({5-[(2-ethoxy-4-methylphenoxy)methyl]-4-methyl-4H-1,2,4-triazol-3-yl}sulfanyl)acetamid [German] [ACD/IUPAC Name]
N-Cyclohexyl-2-({5-[(2-ethoxy-4-methylphenoxy)methyl]-4-methyl-4H-1,2,4-triazol-3-yl}sulfanyl)acetamide [ACD/IUPAC Name]
N-Cyclohexyl-2-({5-[(2-éthoxy-4-méthylphénoxy)méthyl]-4-méthyl-4H-1,2,4-triazol-3-yl}sulfanyl)acétamide [French] [ACD/IUPAC Name]
N-cyclohexyl-2-({5-[(2-ethoxy-4-methylphenoxy)methyl]-4-methyl-4H-1,2,4-triazol-3-yl}thio)acetamide
N-Cyclohexyl-2-[5-(2-ethoxy-4-methyl-phenoxymethyl)-4-methyl-4H-[1,2,4]triazol-3-ylsulfanyl]-acetamide

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

ZINC01122145 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.614
Molar Refractivity: 115.7±0.5 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 4.04
ACD/LogD (pH 5.5): 3.35
ACD/BCF (pH 5.5): 207.10
ACD/KOC (pH 5.5): 1583.14
ACD/LogD (pH 7.4): 3.35
ACD/BCF (pH 7.4): 207.10
ACD/KOC (pH 7.4): 1583.20
Polar Surface Area: 104 Å2
Polarizability: 45.9±0.5 10-24cm3
Surface Tension: 46.1±7.0 dyne/cm
Molar Volume: 332.0±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) =  4.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  581.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  250.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.66E-013  (Modified Grain method)
    Subcooled liquid VP: 2.19E-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):  0.8004
       log Kow used: 4.06 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.0898 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.38E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.271E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.06  (KowWin est)
  Log Kaw used:  -14.012  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.072
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0769
   Biowin2 (Non-Linear Model)     :   0.9921
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0289  (months      )
   Biowin4 (Primary Survey Model) :   3.5350  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2052
   Biowin6 (MITI Non-Linear Model):   0.0284
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7089
 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):  2.92E-008 Pa (2.19E-010 mm Hg)
  Log Koa (Koawin est  ): 18.072
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  103 
       Octanol/air (Koa) model:  2.9E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  90.8657 E-12 cm3/molecule-sec
      Half-Life =     0.118 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.413 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.519E+005
      Log Koc:  5.181 

 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 = 2.426 (BCF = 266.9)
       log Kow used: 4.06 (estimated)

 Volatilization from Water:
    Henry LC:  2.38E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.033E+012  hours   (2.097E+011 days)
    Half-Life from Model Lake :  5.49E+013  hours   (2.288E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              32.88  percent
    Total biodegradation:        0.34  percent
    Total sludge adsorption:    32.54  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       7.58e-006       2.82         1000       
   Water     8.41            1.44e+003    1000       
   Soil      88.7            2.88e+003    1000       
   Sediment  2.92            1.3e+004     0          
     Persistence Time: 2.94e+003 hr




                    

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