ChemSpider 2D Image | 2-{[5,6-Di(2-furyl)-1,2,4-triazin-3-yl]sulfanyl}-N-(2,3-dimethylphenyl)acetamide | C21H18N4O3S

2-{[5,6-Di(2-furyl)-1,2,4-triazin-3-yl]sulfanyl}-N-(2,3-dimethylphenyl)acetamide

  • Molecular FormulaC21H18N4O3S
  • Average mass406.458 Da
  • Monoisotopic mass406.109955 Da
  • ChemSpider ID4920550

More details:

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

2-{[5,6-Di(2-furyl)-1,2,4-triazin-3-yl]sulfanyl}-N-(2,3-dimethylphenyl)acetamid [German] [ACD/IUPAC Name]
2-{[5,6-Di(2-furyl)-1,2,4-triazin-3-yl]sulfanyl}-N-(2,3-dimethylphenyl)acetamide [ACD/IUPAC Name]
2-{[5,6-Di(2-furyl)-1,2,4-triazin-3-yl]sulfanyl}-N-(2,3-diméthylphényl)acétamide [French] [ACD/IUPAC Name]
Acetamide, 2-[(5,6-di-2-furanyl-1,2,4-triazin-3-yl)thio]-N-(2,3-dimethylphenyl)- [ACD/Index Name]
2-(5,6-Di-furan-2-yl-[1,2,4]triazin-3-ylsulfanyl)-N-(2,3-dimethyl-phenyl)-acetamide
2-[[5,6-bis(2-furyl)-1,2,4-triazin-3-yl]thio]-N-(2,3-dimethylphenyl)acetamide
2-[[5,6-bis(furan-2-yl)-1,2,4-triazin-3-yl]sulfanyl]-N-(2,3-dimethylphenyl)acetamide
2-{[5,6-bis(furan-2-yl)-1,2,4-triazin-3-yl]sulfanyl}-N-(2,3-dimethylphenyl)acetamide
2-{[5,6-di(furan-2-yl)-1,2,4-triazin-3-yl]sulfanyl}-N-(2,3-dimethylphenyl)acetamide
496867-48-2 [RN]

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

BAS 02832759 [DBID]
MLS000556527 [DBID]
SMR000147844 [DBID]
ZINC04555097 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.667
    Molar Refractivity: 109.5±0.4 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 3.34
    ACD/LogD (pH 5.5): 3.50
    ACD/BCF (pH 5.5): 267.80
    ACD/KOC (pH 5.5): 1902.96
    ACD/LogD (pH 7.4): 3.50
    ACD/BCF (pH 7.4): 267.81
    ACD/KOC (pH 7.4): 1903.02
    Polar Surface Area: 119 Å2
    Polarizability: 43.4±0.5 10-24cm3
    Surface Tension: 73.2±5.0 dyne/cm
    Molar Volume: 294.4±5.0 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) =  3.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  645.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  280.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.11E-015  (Modified Grain method)
    Subcooled liquid VP: 4.74E-012 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):  6.024
       log Kow used: 3.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.015 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.07E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.312E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.12  (KowWin est)
  Log Kaw used:  -13.482  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.602
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8735
   Biowin2 (Non-Linear Model)     :   0.7470
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0970  (months      )
   Biowin4 (Primary Survey Model) :   3.3297  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1642
   Biowin6 (MITI Non-Linear Model):   0.0020
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3082
 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):  6.32E-010 Pa (4.74E-012 mm Hg)
  Log Koa (Koawin est  ): 16.602
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.75E+003 
       Octanol/air (Koa) model:  9.82E+003 
   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 = 187.3882 E-12 cm3/molecule-sec
      Half-Life =     0.057 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.685 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  6.135E+005
      Log Koc:  5.788 

 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 = 1.704 (BCF = 50.57)
       log Kow used: 3.12 (estimated)

 Volatilization from Water:
    Henry LC:  8.07E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.463E+012  hours   (6.094E+010 days)
    Half-Life from Model Lake : 1.596E+013  hours   (6.649E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               6.85  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.72  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       0.00146         1.37         1000       
   Water     10.4            1.44e+003    1000       
   Soil      89.3            2.88e+003    1000       
   Sediment  0.347           1.3e+004     0          
     Persistence Time: 2.66e+003 hr

    Click to predict properties on the Chemicalize site


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