ChemSpider 2D Image | N-{[4-Ethyl-5-({2-[(2-methyl-5-nitrophenyl)amino]-2-oxoethyl}sulfanyl)-4H-1,2,4-triazol-3-yl]methyl}-2-furamide | C19H20N6O5S

N-{[4-Ethyl-5-({2-[(2-methyl-5-nitrophenyl)amino]-2-oxoethyl}sulfanyl)-4H-1,2,4-triazol-3-yl]methyl}-2-furamide

  • Molecular FormulaC19H20N6O5S
  • Average mass444.464 Da
  • Monoisotopic mass444.121582 Da
  • ChemSpider ID1653805

More details:

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

2-Furancarboxamide, N-[[4-ethyl-5-[[2-[(2-methyl-5-nitrophenyl)amino]-2-oxoethyl]thio]-4H-1,2,4-triazol-3-yl]methyl]- [ACD/Index Name]
N-{[4-Ethyl-5-({2-[(2-methyl-5-nitrophenyl)amino]-2-oxoethyl}sulfanyl)-4H-1,2,4-triazol-3-yl]methyl}-2-furamid [German] [ACD/IUPAC Name]
N-{[4-Ethyl-5-({2-[(2-methyl-5-nitrophenyl)amino]-2-oxoethyl}sulfanyl)-4H-1,2,4-triazol-3-yl]methyl}-2-furamide [ACD/IUPAC Name]
N-{[4-Éthyl-5-({2-[(2-méthyl-5-nitrophényl)amino]-2-oxoéthyl}sulfanyl)-4H-1,2,4-triazol-3-yl]méthyl}-2-furamide [French] [ACD/IUPAC Name]
N-{[4-ethyl-5-({2-[(2-methyl-5-nitrophenyl)amino]-2-oxoethyl}thio)-4H-1,2,4-triazol-3-yl]methyl}-2-furamide

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

ZINC02859669 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.687
Molar Refractivity: 114.8±0.5 cm3
#H bond acceptors: 11
#H bond donors: 2
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 3.10
ACD/LogD (pH 5.5): 2.16
ACD/BCF (pH 5.5): 25.95
ACD/KOC (pH 5.5): 358.02
ACD/LogD (pH 7.4): 2.16
ACD/BCF (pH 7.4): 25.96
ACD/KOC (pH 7.4): 358.03
Polar Surface Area: 173 Å2
Polarizability: 45.5±0.5 10-24cm3
Surface Tension: 62.3±7.0 dyne/cm
Molar Volume: 301.5±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) =  2.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  698.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  305.49  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.3E-016  (Modified Grain method)
    Subcooled liquid VP: 1.79E-013 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):  7.931
       log Kow used: 2.25 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  123.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.30E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.586E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.25  (KowWin est)
  Log Kaw used:  -17.664  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.914
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7059
   Biowin2 (Non-Linear Model)     :   0.5370
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8641  (months      )
   Biowin4 (Primary Survey Model) :   3.4404  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4102
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4930
 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):  2.39E-011 Pa (1.79E-013 mm Hg)
  Log Koa (Koawin est  ): 19.914
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.26E+005 
       Octanol/air (Koa) model:  2.01E+007 
   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 =  54.3800 E-12 cm3/molecule-sec
      Half-Life =     0.197 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.360 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    :  9.85E+004
      Log Koc:  4.993 

 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 = 1.030 (BCF = 10.72)
       log Kow used: 2.25 (estimated)

 Volatilization from Water:
    Henry LC:  5.3E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.329E+016  hours   (9.704E+014 days)
    Half-Life from Model Lake : 2.541E+017  hours   (1.059E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               2.55  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.46  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       3.94e-006       4.72         1000       
   Water     18.3            1.44e+003    1000       
   Soil      81.6            2.88e+003    1000       
   Sediment  0.102           1.3e+004     0          
     Persistence Time: 2.14e+003 hr

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