ChemSpider 2D Image | 4-{(E)-[(3-{[(3,5-Dimethyl-4-nitro-1H-pyrazol-1-yl)methyl]sulfanyl}-5-methyl-4H-1,2,4-triazol-4-yl)imino]methyl}-2-ethoxyphenol | C18H21N7O4S

4-{(E)-[(3-{[(3,5-Dimethyl-4-nitro-1H-pyrazol-1-yl)methyl]sulfanyl}-5-methyl-4H-1,2,4-triazol-4-yl)imino]methyl}-2-ethoxyphenol

  • Molecular FormulaC18H21N7O4S
  • Average mass431.469 Da
  • Monoisotopic mass431.137573 Da
  • ChemSpider ID12541460
  • Double-bond stereo - Double-bond stereo


More details:






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

4-{(E)-[(3-{[(3,5-Dimethyl-4-nitro-1H-pyrazol-1-yl)methyl]sulfanyl}-5-methyl-4H-1,2,4-triazol-4-yl)imino]methyl}-2-ethoxyphenol [ACD/IUPAC Name]
4-{(E)-[(3-{[(3,5-Dimethyl-4-nitro-1H-pyrazol-1-yl)methyl]sulfanyl}-5-methyl-4H-1,2,4-triazol-4-yl)imino]methyl}-2-ethoxyphenol [German] [ACD/IUPAC Name]
4-{(E)-[(3-{[(3,5-Diméthyl-4-nitro-1H-pyrazol-1-yl)méthyl]sulfanyl}-5-méthyl-4H-1,2,4-triazol-4-yl)imino]méthyl}-2-éthoxyphénol [French] [ACD/IUPAC Name]
Phenol, 4-[(E)-[[3-[[(3,5-dimethyl-4-nitro-1H-pyrazol-1-yl)methyl]thio]-5-methyl-4H-1,2,4-triazol-4-yl]imino]methyl]-2-ethoxy- [ACD/Index Name]
4-((1E)-2-{5-[(3,5-dimethyl-4-nitropyrazolyl)methylthio]-3-methyl(1,2,4-triazol-4-yl)}-2-azavinyl)-2-ethoxyphenol
4-{[3-(3,5-Dimethyl-4-nitro-pyrazol-1-ylmethylsulfanyl)-5-methyl-[1,2,4]triazol-4-ylimino]-methyl}-2-ethoxy-phenol

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.5±0.1 g/cm3
Boiling Point: 662.8±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 101.0±3.0 kJ/mol
Flash Point: 354.7±34.3 °C
Index of Refraction: 1.685
Molar Refractivity: 113.0±0.5 cm3
#H bond acceptors: 11
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 4.21
ACD/LogD (pH 5.5): 2.84
ACD/BCF (pH 5.5): 85.01
ACD/KOC (pH 5.5): 836.63
ACD/LogD (pH 7.4): 2.80
ACD/BCF (pH 7.4): 76.82
ACD/KOC (pH 7.4): 755.97
Polar Surface Area: 161 Å2
Polarizability: 44.8±0.5 10-24cm3
Surface Tension: 58.5±7.0 dyne/cm
Molar Volume: 297.2±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) =  2.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  586.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  252.93  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.64E-014  (Modified Grain method)
    Subcooled liquid VP: 1.41E-011 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):  4.266
       log Kow used: 2.66 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  656.16 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.45E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.175E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.66  (KowWin est)
  Log Kaw used:  -17.227  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.887
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6488
   Biowin2 (Non-Linear Model)     :   0.3233
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8498  (months      )
   Biowin4 (Primary Survey Model) :   3.0281  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2611
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5154
 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):  1.88E-009 Pa (1.41E-011 mm Hg)
  Log Koa (Koawin est  ): 19.887
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.6E+003 
       Octanol/air (Koa) model:  1.89E+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 =  87.1687 E-12 cm3/molecule-sec
      Half-Life =     0.123 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.472 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    :  9.848E+005
      Log Koc:  5.993 

 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 = 1.347 (BCF = 22.21)
       log Kow used: 2.66 (estimated)

 Volatilization from Water:
    Henry LC:  1.45E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.387E+015  hours   (3.495E+014 days)
    Half-Life from Model Lake :  9.15E+016  hours   (3.812E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               3.64  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.54  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       8.58e-008       2.94         1000       
   Water     13              1.44e+003    1000       
   Soil      86.9            2.88e+003    1000       
   Sediment  0.153           1.3e+004     0          
     Persistence Time: 2.49e+003 hr




                    

Click to predict properties on the Chemicalize site






Advertisement