2-({4-Allyl-5-[(4-chlorophenoxy)methyl]-4H-1,2,4-triazol-3-yl}sulfanyl)-N-mesitylacetamide

Molecular FormulaC₂₃H₂₅ClN₄O₂S
Average mass456.988 Da
Monoisotopic mass456.138672 Da
ChemSpider ID1432912

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Names and Synonyms

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

2-({4-Allyl-5-[(4-chlorophenoxy)methyl]-4H-1,2,4-triazol-3-yl}sulfanyl)-N-mesitylacetamide [ACD/IUPAC Name]

2-({4-Allyl-5-[(4-chlorophénoxy)méthyl]-4H-1,2,4-triazol-3-yl}sulfanyl)-N-mésitylacétamide [French] [ACD/IUPAC Name]

2-({4-Allyl-5-[(4-chlorphenoxy)methyl]-4H-1,2,4-triazol-3-yl}sulfanyl)-N-mesitylacetamid [German] [ACD/IUPAC Name]

Acetamide, 2-[[5-[(4-chlorophenoxy)methyl]-4-(2-propen-1-yl)-4H-1,2,4-triazol-3-yl]thio]-N-(2,4,6-trimethylphenyl)- [ACD/Index Name]

2-({5-[(4-chlorophenoxy)methyl]-4-(prop-2-en-1-yl)-4H-1,2,4-triazol-3-yl}sulfanyl)-N-(2,4,6-trimethylphenyl)acetamide

2-[[5-[(4-chlorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide

2-{[5-(4-chlorophenoxymethyl)-4-(prop-2-en-1-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N-(2,4,6-trimethylphenyl)acetamide

2-{5-[(4-chlorophenoxy)methyl]-4-prop-2-enyl(1,2,4-triazol-3-ylthio)}-N-(2,4,6-trimethylphenyl)acetamide

896822-21-2 [RN]

Experimental data
Predicted - ACD/Labs
Predicted - EPISuite
Predicted - ChemAxon
Predicted - Mcule

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density:	1.2±0.1 g/cm³
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction:	1.616
Molar Refractivity:	127.9±0.5 cm³
#H bond acceptors:	6
#H bond donors:	1
#Freely Rotating Bonds:	9
#Rule of 5 Violations:	1

ACD/LogP:	6.22
ACD/LogD (pH 5.5):	5.30
ACD/BCF (pH 5.5):	6333.16
ACD/KOC (pH 5.5):	18310.47
ACD/LogD (pH 7.4):	5.30
ACD/BCF (pH 7.4):	6337.78
ACD/KOC (pH 7.4):	18323.85
Polar Surface Area:	94 Å²
Polarizability:	50.7±0.5 10^-24cm³
Surface Tension:	44.3±7.0 dyne/cm
Molar Volume:	366.1±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) =  4.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  620.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  268.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.6E-014  (Modified Grain method)
    Subcooled liquid VP: 2.19E-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):  0.07339
       log Kow used: 4.99 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.011323 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.97E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.769E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.99  (KowWin est)
  Log Kaw used:  -13.692  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.682
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8536
   Biowin2 (Non-Linear Model)     :   0.7640
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6458  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1000  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0840
   Biowin6 (MITI Non-Linear Model):   0.0020
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8199
 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-009 Pa (2.19E-011 mm Hg)
  Log Koa (Koawin est  ): 18.682
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.03E+003 
       Octanol/air (Koa) model:  1.18E+006 
   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 =  63.3295 E-12 cm3/molecule-sec
      Half-Life =     0.169 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.027 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   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    :  1.983E+006
      Log Koc:  6.297 

 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 = 3.144 (BCF = 1393)
       log Kow used: 4.99 (estimated)

 Volatilization from Water:
    Henry LC:  4.97E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.518E+012  hours   (1.049E+011 days)
    Half-Life from Model Lake : 2.747E+013  hours   (1.145E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              77.38  percent
    Total biodegradation:        0.68  percent
    Total sludge adsorption:    76.71  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       5.44e-005       3.44         1000       
   Water     2.92            4.32e+003    1000       
   Soil      83.2            8.64e+003    1000       
   Sediment  13.9            3.89e+004    0          
     Persistence Time: 9.43e+003 hr

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2-({4-Allyl-5-[(4-chlorophenoxy)methyl]-4H-1,2,4-triazol-3-yl}sulfanyl)-N-mesitylacetamide

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