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

Molecular FormulaC₁₈H₁₈N₄O₂S
Average mass354.426 Da
Monoisotopic mass354.115051 Da
ChemSpider ID1043453

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Names and Synonyms
Database ID(s)

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

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

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

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

Acetamide, 2-[[5-(2-furanyl)-4-(2-propen-1-yl)-4H-1,2,4-triazol-3-yl]thio]-N-(phenylmethyl)- [ACD/Index Name]

2-(4-Allyl-5-furan-2-yl-4H-[1,2,4]triazol-3-ylsulfanyl)-N-benzyl-acetamide

2-(5-(2-furyl)-4-prop-2-enyl(1,2,4-triazol-3-ylthio))-N-benzylacetamide

2-{[4-allyl-5-(2-furyl)-4H-1,2,4-triazol-3-yl]thio}-N-benzylacetamide

442672-10-8 [RN]

N-benzyl-2-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-benzyl-2-{[5-(furan-2-yl)-4-(prop-2-en-1-yl)-1,2,4-triazol-3-yl]sulfanyl}acetamide

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

A2852/0120324 [DBID]

EU-0086630 [DBID]

ZINC01050149 [DBID]

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

Gas Chromatography
- Retention Index (Kovats):
  
  3066 (estimated with error: 89) NIST Spectra mainlib_301300

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:	1.642
Molar Refractivity:	100.8±0.5 cm³
#H bond acceptors:	6
#H bond donors:	1
#Freely Rotating Bonds:	8
#Rule of 5 Violations:	0

ACD/LogP:	3.24
ACD/LogD (pH 5.5):	2.91
ACD/BCF (pH 5.5):	95.37
ACD/KOC (pH 5.5):	908.82
ACD/LogD (pH 7.4):	2.91
ACD/BCF (pH 7.4):	95.38
ACD/KOC (pH 7.4):	908.85
Polar Surface Area:	98 Å²
Polarizability:	40.0±0.5 10^-24cm³
Surface Tension:	50.8±7.0 dyne/cm
Molar Volume:	279.1±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) =  3.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  548.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  235.28  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.57E-012  (Modified Grain method)
    Subcooled liquid VP: 1.59E-009 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):  13.47
       log Kow used: 3.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  81.827 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.57E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.967E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.09  (KowWin est)
  Log Kaw used:  -12.979  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.069
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9171
   Biowin2 (Non-Linear Model)     :   0.9217
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3837  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5467  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0882
   Biowin6 (MITI Non-Linear Model):   0.0064
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4530
 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):  2.12E-007 Pa (1.59E-009 mm Hg)
  Log Koa (Koawin est  ): 16.069
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  14.2 
       Octanol/air (Koa) model:  2.88E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 117.3306 E-12 cm3/molecule-sec
      Half-Life =     0.091 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.094 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
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.64E+006
      Log Koc:  6.215 

 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 = 1.677 (BCF = 47.5)
       log Kow used: 3.09 (estimated)

 Volatilization from Water:
    Henry LC:  2.57E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.289E+011  hours   (1.787E+010 days)
    Half-Life from Model Lake : 4.679E+012  hours   (1.949E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               6.53  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.40  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       1.71e-005       2            1000       
   Water     12.5            900          1000       
   Soil      87.1            1.8e+003     1000       
   Sediment  0.349           8.1e+003     0          
     Persistence Time: 1.79e+003 hr

Click to predict properties on the Chemicalize site

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

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