ChemSpider 2D Image | N-{4-Methyl-3-[({[4-methyl-5-(2-thienyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetyl)amino]phenyl}-2-furamide | C21H19N5O3S2

N-{4-Methyl-3-[({[4-methyl-5-(2-thienyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetyl)amino]phenyl}-2-furamide

  • Molecular FormulaC21H19N5O3S2
  • Average mass453.537 Da
  • Monoisotopic mass453.092926 Da
  • ChemSpider ID562696

More details:

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

2-Furancarboxamide, N-[4-methyl-3-[[2-[[4-methyl-5-(2-thienyl)-4H-1,2,4-triazol-3-yl]thio]acetyl]amino]phenyl]- [ACD/Index Name]
N-{4-Methyl-3-[({[4-methyl-5-(2-thienyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetyl)amino]phenyl}-2-furamid [German] [ACD/IUPAC Name]
N-{4-Methyl-3-[({[4-methyl-5-(2-thienyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetyl)amino]phenyl}-2-furamide [ACD/IUPAC Name]
N-{4-Méthyl-3-[(2-{[4-méthyl-5-(2-thiényl)-4H-1,2,4-triazol-3-yl]sulfanyl}acétyl)amino]phényl}-2-furamide [French] [ACD/IUPAC Name]
Furan-2-carboxylic acid {4-methyl-3-[2-(4-methyl-5-thiophen-2-yl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetylamino]-phenyl}-amide

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

ASN 03795681 [DBID]
MLS000028221 [DBID]
SMR000002576 [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: 1.716
Molar Refractivity: 123.7±0.5 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.64
ACD/LogD (pH 5.5): 3.55
ACD/BCF (pH 5.5): 291.54
ACD/KOC (pH 5.5): 2022.21
ACD/LogD (pH 7.4): 3.55
ACD/BCF (pH 7.4): 291.55
ACD/KOC (pH 7.4): 2022.33
Polar Surface Area: 156 Å2
Polarizability: 49.0±0.5 10-24cm3
Surface Tension: 59.7±7.0 dyne/cm
Molar Volume: 314.3±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) =  2.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  723.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  317.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.96E-017  (Modified Grain method)
    Subcooled liquid VP: 3.8E-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):  8.652
       log Kow used: 2.59 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.7736 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.31E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.352E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.59  (KowWin est)
  Log Kaw used:  -16.271  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.861
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0066
   Biowin2 (Non-Linear Model)     :   0.9261
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0136  (months      )
   Biowin4 (Primary Survey Model) :   3.5357  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2186
   Biowin6 (MITI Non-Linear Model):   0.0009
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5839
 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):  5.07E-012 Pa (3.8E-014 mm Hg)
  Log Koa (Koawin est  ): 18.861
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.92E+005 
       Octanol/air (Koa) model:  1.78E+006 
   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 = 156.2372 E-12 cm3/molecule-sec
      Half-Life =     0.068 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.822 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    :  6.534E+005
      Log Koc:  5.815 

 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 = 1.296 (BCF = 19.77)
       log Kow used: 2.59 (estimated)

 Volatilization from Water:
    Henry LC:  1.31E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.518E+014  hours   (3.966E+013 days)
    Half-Life from Model Lake : 1.038E+016  hours   (4.326E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               3.38  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.27  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       0.00043         1.64         1000       
   Water     13.7            1.44e+003    1000       
   Soil      86.1            2.88e+003    1000       
   Sediment  0.14            1.3e+004     0          
     Persistence Time: 2.42e+003 hr

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