ChemSpider 2D Image | 2-{[4-Allyl-5-(4-chlorophenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N-(2,6-dimethylphenyl)acetamide | C21H21ClN4OS

2-{[4-Allyl-5-(4-chlorophenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N-(2,6-dimethylphenyl)acetamide

  • Molecular FormulaC21H21ClN4OS
  • Average mass412.936 Da
  • Monoisotopic mass412.112457 Da
  • ChemSpider ID3232147

More details:






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

2-{[4-Allyl-5-(4-chlorophenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N-(2,6-dimethylphenyl)acetamide [ACD/IUPAC Name]
2-{[4-Allyl-5-(4-chlorophényl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N-(2,6-diméthylphényl)acétamide [French] [ACD/IUPAC Name]
2-{[4-Allyl-5-(4-chlorphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N-(2,6-dimethylphenyl)acetamid [German] [ACD/IUPAC Name]
Acetamide, 2-[[5-(4-chlorophenyl)-4-(2-propen-1-yl)-4H-1,2,4-triazol-3-yl]thio]-N-(2,6-dimethylphenyl)- [ACD/Index Name]
2-[[5-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dimethylphenyl)acetamide
2-{[5-(4-chlorophenyl)-4-(prop-2-en-1-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N-(2,6-dimethylphenyl)acetamide
861634-18-6 [RN]
C21H21ClN4OS
N-(2,6-dimethylphenyl)-2-[5-(4-chlorophenyl)-4-prop-2-enyl(1,2,4-triazol-3-ylthio)]acetamide

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

ZINC05478560 [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: 1.635
Molar Refractivity: 117.5±0.5 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 6.38
ACD/LogD (pH 5.5): 5.40
ACD/BCF (pH 5.5): 7454.03
ACD/KOC (pH 5.5): 20578.88
ACD/LogD (pH 7.4): 5.40
ACD/BCF (pH 7.4): 7455.57
ACD/KOC (pH 7.4): 20583.15
Polar Surface Area: 85 Å2
Polarizability: 46.6±0.5 10-24cm3
Surface Tension: 46.1±7.0 dyne/cm
Molar Volume: 328.4±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) =  4.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  599.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  258.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.18E-013  (Modified Grain method)
    Subcooled liquid VP: 7.83E-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):  0.4274
       log Kow used: 4.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.074876 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.25E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.771E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.42  (KowWin est)
  Log Kaw used:  -12.528  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.948
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6880
   Biowin2 (Non-Linear Model)     :   0.2640
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8761  (months      )
   Biowin4 (Primary Survey Model) :   3.1550  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1257
   Biowin6 (MITI Non-Linear Model):   0.0018
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7142
 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):  1.04E-008 Pa (7.83E-011 mm Hg)
  Log Koa (Koawin est  ): 16.948
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  287 
       Octanol/air (Koa) model:  2.18E+004 
   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 =  52.7175 E-12 cm3/molecule-sec
      Half-Life =     0.203 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.435 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    :  1.615E+006
      Log Koc:  6.208 

 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 = 2.704 (BCF = 505.3)
       log Kow used: 4.42 (estimated)

 Volatilization from Water:
    Henry LC:  7.25E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.641E+011  hours   (6.838E+009 days)
    Half-Life from Model Lake :  1.79E+012  hours   (7.459E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              51.76  percent
    Total biodegradation:        0.49  percent
    Total sludge adsorption:    51.27  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       0.000645        4.02         1000       
   Water     7.87            1.44e+003    1000       
   Soil      85.7            2.88e+003    1000       
   Sediment  6.45            1.3e+004     0          
     Persistence Time: 3.04e+003 hr




                    

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