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

Molecular FormulaC₂₇H₂₀ClN₅OS
Average mass497.999 Da
Monoisotopic mass497.107697 Da
ChemSpider ID1539838

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Names and Synonyms

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

Acetamide, N-[1,1'-biphenyl]-2-yl-2-[[4-(4-chlorophenyl)-5-(3-pyridinyl)-4H-1,2,4-triazol-3-yl]thio]- [ACD/Index Name]

N-(2-Biphenylyl)-2-{[4-(4-chlorophenyl)-5-(3-pyridinyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide [ACD/IUPAC Name]

N-(2-Biphénylyl)-2-{[4-(4-chlorophényl)-5-(3-pyridinyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acétamide [French] [ACD/IUPAC Name]

N-(2-Biphenylyl)-2-{[4-(4-chlorphenyl)-5-(3-pyridinyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetamid [German] [ACD/IUPAC Name]

2-[[4-(4-chlorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylphenyl)acetamide

2-[4-(4-chlorophenyl)-5-(3-pyridyl)(1,2,4-triazol-3-ylthio)]-N-(2-phenylphenyl)acetamide

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

848994-85-4 [RN]

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

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:	1.3±0.1 g/cm³
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction:	1.692
Molar Refractivity:	143.7±0.5 cm³
#H bond acceptors:	6
#H bond donors:	1
#Freely Rotating Bonds:	7
#Rule of 5 Violations:	1

ACD/LogP:	6.52
ACD/LogD (pH 5.5):	5.44
ACD/BCF (pH 5.5):	8030.67
ACD/KOC (pH 5.5):	21704.14
ACD/LogD (pH 7.4):	5.44
ACD/BCF (pH 7.4):	8035.08
ACD/KOC (pH 7.4):	21716.04
Polar Surface Area:	98 Å²
Polarizability:	57.0±0.5 10^-24cm³
Surface Tension:	54.8±7.0 dyne/cm
Molar Volume:	374.9±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) =  4.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  736.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  323.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.41E-018  (Modified Grain method)
    Subcooled liquid VP: 1.72E-014 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):  0.05506
       log Kow used: 4.83 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.10132 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.76E-023  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.819E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.83  (KowWin est)
  Log Kaw used:  -20.499  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  25.329
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5117
   Biowin2 (Non-Linear Model)     :   0.0382
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6457  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1555  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4810
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8711
 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):  2.29E-012 Pa (1.72E-014 mm Hg)
  Log Koa (Koawin est  ): 25.329
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.31E+006 
       Octanol/air (Koa) model:  5.24E+012 
   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 =  19.4534 E-12 cm3/molecule-sec
      Half-Life =     0.550 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.598 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    :  1.491E+008
      Log Koc:  8.174 

 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 = 3.021 (BCF = 1050)
       log Kow used: 4.83 (estimated)

 Volatilization from Water:
    Henry LC:  7.76E-023 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.684E+019  hours   (7.016E+017 days)
    Half-Life from Model Lake : 1.837E+020  hours   (7.653E+018 days)

 Removal In Wastewater Treatment:
    Total removal:              71.60  percent
    Total biodegradation:        0.64  percent
    Total sludge adsorption:    70.96  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       1.59e-008       13.2         1000       
   Water     3.17            4.32e+003    1000       
   Soil      86.3            8.64e+003    1000       
   Sediment  10.5            3.89e+004    0          
     Persistence Time: 9.09e+003 hr

Click to predict properties on the Chemicalize site

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

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