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

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

  • Molecular FormulaC21H21ClN4OS
  • Average mass412.936 Da
  • Monoisotopic mass412.112457 Da
  • ChemSpider ID2253842

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-phenylbutanamide [ACD/IUPAC Name]
2-{[4-Allyl-5-(4-chlorophényl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N-phénylbutanamide [French] [ACD/IUPAC Name]
2-{[4-Allyl-5-(4-chlorphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N-phenylbutanamid [German] [ACD/IUPAC Name]
Butanamide, 2-[[5-(4-chlorophenyl)-4-(2-propen-1-yl)-4H-1,2,4-triazol-3-yl]thio]-N-phenyl- [ACD/Index Name]
2-{[4-allyl-5-(4-chlorophenyl)-4H-1,2,4-triazol-3-yl]thio}-N-phenylbutanamide
2-{[5-(4-chlorophenyl)-4-(prop-2-en-1-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N-phenylbutanamide

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: 1.634
Molar Refractivity: 117.7±0.5 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 6.34
ACD/LogD (pH 5.5): 5.05
ACD/BCF (pH 5.5): 4069.66
ACD/KOC (pH 5.5): 13344.81
ACD/LogD (pH 7.4): 5.05
ACD/BCF (pH 7.4): 4069.74
ACD/KOC (pH 7.4): 13345.07
Polar Surface Area: 85 Å2
Polarizability: 46.7±0.5 10-24cm3
Surface Tension: 47.2±7.0 dyne/cm
Molar Volume: 329.2±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) =  5.36

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  592.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  255.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.64E-013  (Modified Grain method)
    Subcooled liquid VP: 1.19E-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):  0.06757
       log Kow used: 5.36 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.11893 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.05E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.927E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.36  (KowWin est)
  Log Kaw used:  -12.367  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.727
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7068
   Biowin2 (Non-Linear Model)     :   0.4061
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0478  (months      )
   Biowin4 (Primary Survey Model) :   3.2969  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2425
   Biowin6 (MITI Non-Linear Model):   0.0011
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1888
 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):  1.59E-008 Pa (1.19E-010 mm Hg)
  Log Koa (Koawin est  ): 17.727
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  189 
       Octanol/air (Koa) model:  1.31E+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 =  58.5087 E-12 cm3/molecule-sec
      Half-Life =     0.183 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.194 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    :  1.888E+006
      Log Koc:  6.276 

 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 = 3.426 (BCF = 2666)
       log Kow used: 5.36 (estimated)

 Volatilization from Water:
    Henry LC:  1.05E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.133E+011  hours   (4.721E+009 days)
    Half-Life from Model Lake : 1.236E+012  hours   (5.15E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              86.24  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    85.51  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       0.000456        3.68         1000       
   Water     4.65            1.44e+003    1000       
   Soil      65              2.88e+003    1000       
   Sediment  30.3            1.3e+004     0          
     Persistence Time: 4.02e+003 hr

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