ChemSpider 2D Image | 2-({5-[2-(4-Chlorophenyl)cyclopropyl]-4-ethyl-4H-1,2,4-triazol-3-yl}sulfanyl)-N-(4-ethoxyphenyl)acetamide | C23H25ClN4O2S

2-({5-[2-(4-Chlorophenyl)cyclopropyl]-4-ethyl-4H-1,2,4-triazol-3-yl}sulfanyl)-N-(4-ethoxyphenyl)acetamide

  • Molecular FormulaC23H25ClN4O2S
  • Average mass456.988 Da
  • Monoisotopic mass456.138672 Da
  • ChemSpider ID3696448

More details:

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

2-({5-[2-(4-Chlorophenyl)cyclopropyl]-4-ethyl-4H-1,2,4-triazol-3-yl}sulfanyl)-N-(4-ethoxyphenyl)acetamide [ACD/IUPAC Name]
2-({5-[2-(4-Chlorophényl)cyclopropyl]-4-éthyl-4H-1,2,4-triazol-3-yl}sulfanyl)-N-(4-éthoxyphényl)acétamide [French] [ACD/IUPAC Name]
2-({5-[2-(4-Chlorphenyl)cyclopropyl]-4-ethyl-4H-1,2,4-triazol-3-yl}sulfanyl)-N-(4-ethoxyphenyl)acetamid [German] [ACD/IUPAC Name]
Acetamide, 2-[[5-[2-(4-chlorophenyl)cyclopropyl]-4-ethyl-4H-1,2,4-triazol-3-yl]thio]-N-(4-ethoxyphenyl)- [ACD/Index Name]
2-({5-[2-(4-chlorophenyl)cyclopropyl]-4-ethyl-4H-1,2,4-triazol-3-yl}thio)-N-(4-ethoxyphenyl)acetamide
2-{5-[2-(4-chlorophenyl)cyclopropyl]-4-ethyl(1,2,4-triazol-3-ylthio)}-N-(4-ethoxyphenyl)acetamide
2-{5-[2-(4-Chloro-phenyl)-cyclopropyl]-4-ethyl-4H-[1,2,4]triazol-3-ylsulfanyl}-N-(4-ethoxy-phenyl)-acetamide
MFCD03943121

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: 1.663
Molar Refractivity: 125.8±0.5 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 5.22
ACD/LogD (pH 5.5): 4.62
ACD/BCF (pH 5.5): 1921.90
ACD/KOC (pH 5.5): 7799.06
ACD/LogD (pH 7.4): 4.62
ACD/BCF (pH 7.4): 1922.64
ACD/KOC (pH 7.4): 7802.05
Polar Surface Area: 94 Å2
Polarizability: 49.9±0.5 10-24cm3
Surface Tension: 50.6±7.0 dyne/cm
Molar Volume: 339.3±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) =  5.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  619.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  268.49  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.77E-014  (Modified Grain method)
    Subcooled liquid VP: 2.26E-011 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):  0.01279
       log Kow used: 5.88 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.017339 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.26E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.243E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.88  (KowWin est)
  Log Kaw used:  -13.759  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.639
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7990
   Biowin2 (Non-Linear Model)     :   0.6451
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7206  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1686  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1044
   Biowin6 (MITI Non-Linear Model):   0.0036
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0834
 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):  3.01E-009 Pa (2.26E-011 mm Hg)
  Log Koa (Koawin est  ): 19.639
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  996 
       Octanol/air (Koa) model:  1.07E+007 
   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 =  25.8840 E-12 cm3/molecule-sec
      Half-Life =     0.413 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.959 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    :  2.585E+006
      Log Koc:  6.412 

 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 = 3.828 (BCF = 6732)
       log Kow used: 5.88 (estimated)

 Volatilization from Water:
    Henry LC:  4.26E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.938E+012  hours   (1.224E+011 days)
    Half-Life from Model Lake : 3.205E+013  hours   (1.335E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              91.57  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    90.80  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       3.4e-005        9.92         1000       
   Water     1.35            4.32e+003    1000       
   Soil      62.7            8.64e+003    1000       
   Sediment  36              3.89e+004    0          
     Persistence Time: 1.26e+004 hr

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