ChemSpider 2D Image | (E)-1-(3,4-Dimethoxyphenyl)-N-(3-{[(3,5-dimethyl-4-nitro-1H-pyrazol-1-yl)methyl]sulfanyl}-5-methyl-4H-1,2,4-triazol-4-yl)methanimine | C18H21N7O4S

(E)-1-(3,4-Dimethoxyphenyl)-N-(3-{[(3,5-dimethyl-4-nitro-1H-pyrazol-1-yl)methyl]sulfanyl}-5-methyl-4H-1,2,4-triazol-4-yl)methanimine

  • Molecular FormulaC18H21N7O4S
  • Average mass431.469 Da
  • Monoisotopic mass431.137573 Da
  • ChemSpider ID12542743
  • Double-bond stereo - Double-bond stereo


More details:






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

(E)-1-(3,4-Dimethoxyphenyl)-N-(3-{[(3,5-dimethyl-4-nitro-1H-pyrazol-1-yl)methyl]sulfanyl}-5-methyl-4H-1,2,4-triazol-4-yl)methanimin [German] [ACD/IUPAC Name]
(E)-1-(3,4-Dimethoxyphenyl)-N-(3-{[(3,5-dimethyl-4-nitro-1H-pyrazol-1-yl)methyl]sulfanyl}-5-methyl-4H-1,2,4-triazol-4-yl)methanimine [ACD/IUPAC Name]
(E)-1-(3,4-Diméthoxyphényl)-N-(3-{[(3,5-diméthyl-4-nitro-1H-pyrazol-1-yl)méthyl]sulfanyl}-5-méthyl-4H-1,2,4-triazol-4-yl)méthanimine [French] [ACD/IUPAC Name]
4H-1,2,4-Triazol-4-amine, N-[(1E)-(3,4-dimethoxyphenyl)methylene]-3-[[(3,5-dimethyl-4-nitro-1H-pyrazol-1-yl)methyl]thio]-5-methyl- [ACD/Index Name]
(3,4-Dimethoxy-benzylidene)-[3-(3,5-dimethyl-4-nitro-pyrazol-1-ylmethylsulfanyl)-5-methyl-[1,2,4]triazol-4-yl]-amine
4-((1E)-2-{5-[(3,5-dimethyl-4-nitropyrazolyl)methylthio]-3-methyl(1,2,4-triazol-4-yl)}-2-azavinyl)-1,2-dimethoxybenzene

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

Density: 1.4±0.1 g/cm3
Boiling Point: 632.8±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 93.6±3.0 kJ/mol
Flash Point: 336.5±34.3 °C
Index of Refraction: 1.664
Molar Refractivity: 113.3±0.5 cm3
#H bond acceptors: 11
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 4.17
ACD/LogD (pH 5.5): 2.83
ACD/BCF (pH 5.5): 83.85
ACD/KOC (pH 5.5): 828.70
ACD/LogD (pH 7.4): 2.83
ACD/BCF (pH 7.4): 83.88
ACD/KOC (pH 7.4): 828.98
Polar Surface Area: 150 Å2
Polarizability: 44.9±0.5 10-24cm3
Surface Tension: 53.9±7.0 dyne/cm
Molar Volume: 305.6±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) =  2.47

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  563.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  242.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.89E-012  (Modified Grain method)
    Subcooled liquid VP: 6.52E-010 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):  6.208
       log Kow used: 2.47 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  37.405 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.21E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.643E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.47  (KowWin est)
  Log Kaw used:  -14.595  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.065
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6649
   Biowin2 (Non-Linear Model)     :   0.6459
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7353  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0655  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1791
   Biowin6 (MITI Non-Linear Model):   0.0005
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5236
 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):  8.69E-008 Pa (6.52E-010 mm Hg)
  Log Koa (Koawin est  ): 17.065
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  34.5 
       Octanol/air (Koa) model:  2.85E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  91.5230 E-12 cm3/molecule-sec
      Half-Life =     0.117 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.402 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  2.347E+005
      Log Koc:  5.370 

 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 = 1.200 (BCF = 15.84)
       log Kow used: 2.47 (estimated)

 Volatilization from Water:
    Henry LC:  6.21E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.958E+013  hours   (8.16E+011 days)
    Half-Life from Model Lake : 2.136E+014  hours   (8.902E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               3.01  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.91  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       4.08e-007       2.81         1000       
   Water     12.7            4.32e+003    1000       
   Soil      87.1            8.64e+003    1000       
   Sediment  0.109           3.89e+004    0          
     Persistence Time: 4.59e+003 hr




                    

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