ChemSpider 2D Image | 1-(4-Methoxy-3-nitrophenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone | C12H12N4O4S

1-(4-Methoxy-3-nitrophenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone

  • Molecular FormulaC12H12N4O4S
  • Average mass308.313 Da
  • Monoisotopic mass308.057922 Da
  • ChemSpider ID1553596

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

1-(4-Methoxy-3-nitrophenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanon [German] [ACD/IUPAC Name]
1-(4-Methoxy-3-nitrophenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone [ACD/IUPAC Name]
1-(4-Méthoxy-3-nitrophényl)-2-[(5-méthyl-1H-1,2,4-triazol-3-yl)sulfanyl]éthanone [French] [ACD/IUPAC Name]
Ethanone, 1-(4-methoxy-3-nitrophenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)thio]- [ACD/Index Name]
1-(4-methoxy-3-nitrophenyl)-2-(5-methyl(4H-1,2,4-triazol-3-ylthio))ethan-1-one
1-(4-methoxy-3-nitrophenyl)-2-[(5-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]ethanone
1-(4-methoxy-3-nitrophenyl)-2-[(5-methyl-4H-1,2,4-triazol-3-yl)thio]ethanone
1-{3-nitro-4-methoxyphenyl}-2-[(5-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]ethanone
459420-22-5 [RN]
AC1M12OU
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC02550227 [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: 564.5±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 84.8±3.0 kJ/mol
    Flash Point: 295.2±32.9 °C
    Index of Refraction: 1.640
    Molar Refractivity: 75.4±0.4 cm3
    #H bond acceptors: 8
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 1.80
    ACD/LogD (pH 5.5): 1.87
    ACD/BCF (pH 5.5): 15.49
    ACD/KOC (pH 5.5): 247.44
    ACD/LogD (pH 7.4): 1.87
    ACD/BCF (pH 7.4): 15.43
    ACD/KOC (pH 7.4): 246.41
    Polar Surface Area: 139 Å2
    Polarizability: 29.9±0.5 10-24cm3
    Surface Tension: 77.9±5.0 dyne/cm
    Molar Volume: 209.2±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) =  1.67

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  486.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  206.28  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.24E-010  (Modified Grain method)
    Subcooled liquid VP: 6.02E-008 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):  168.4
       log Kow used: 1.67 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1032 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.53E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.744E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.67  (KowWin est)
  Log Kaw used:  -13.204  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.874
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4891
   Biowin2 (Non-Linear Model)     :   0.1816
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1928  (months      )
   Biowin4 (Primary Survey Model) :   3.2809  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0362
   Biowin6 (MITI Non-Linear Model):   0.0040
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3035
 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):  8.03E-006 Pa (6.02E-008 mm Hg)
  Log Koa (Koawin est  ): 14.874
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.374 
       Octanol/air (Koa) model:  184 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.931 
       Mackay model           :  0.968 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   8.9795 E-12 cm3/molecule-sec
      Half-Life =     1.191 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    14.294 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.949 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2642
      Log Koc:  3.422 

 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 = -0.256 (BCF = 0.5548)
       log Kow used: 1.67 (estimated)

 Volatilization from Water:
    Henry LC:  1.53E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.719E+011  hours   (2.8E+010 days)
    Half-Life from Model Lake :  7.33E+012  hours   (3.054E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               2.03  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.94  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       2.73e-007       28.6         1000       
   Water     30.7            1.44e+003    1000       
   Soil      69.2            2.88e+003    1000       
   Sediment  0.0883          1.3e+004     0          
     Persistence Time: 1.61e+003 hr

    Click to predict properties on the Chemicalize site


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