ChemSpider 2D Image | 3-({3-nitro-4-methoxybenzyl}sulfanyl)-4-methyl-4H-1,2,4-triazole | C11H12N4O3S

3-({3-nitro-4-methoxybenzyl}sulfanyl)-4-methyl-4H-1,2,4-triazole

  • Molecular FormulaC11H12N4O3S
  • Average mass280.303 Da
  • Monoisotopic mass280.063019 Da
  • ChemSpider ID1014389

More details:

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

3-({3-nitro-4-methoxybenzyl}sulfanyl)-4-methyl-4H-1,2,4-triazole
3-[(4-Methoxy-3-nitrobenzyl)sulfanyl]-4-methyl-4H-1,2,4-triazol [German] [ACD/IUPAC Name]
3-[(4-Methoxy-3-nitrobenzyl)sulfanyl]-4-methyl-4H-1,2,4-triazole [ACD/IUPAC Name]
3-[(4-Méthoxy-3-nitrobenzyl)sulfanyl]-4-méthyl-4H-1,2,4-triazole [French] [ACD/IUPAC Name]
4H-1,2,4-Triazole, 3-[[(4-methoxy-3-nitrophenyl)methyl]thio]-4-methyl- [ACD/Index Name]
3-[(4-methoxy-3-nitrobenzyl)thio]-4-methyl-4H-1,2,4-triazole
3-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole
3-{[(4-methoxy-3-nitrophenyl)methyl]sulfanyl}-4-methyl-4H-1,2,4-triazole
332130-07-1 [RN]
MFCD00754659

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

MLS000698931 [DBID]
SMR000226201 [DBID]
ZINC00970869 [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: 516.6±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 78.9±3.0 kJ/mol
    Flash Point: 266.2±32.9 °C
    Index of Refraction: 1.657
    Molar Refractivity: 72.7±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 1.71
    ACD/LogD (pH 5.5): 2.27
    ACD/BCF (pH 5.5): 31.06
    ACD/KOC (pH 5.5): 407.14
    ACD/LogD (pH 7.4): 2.27
    ACD/BCF (pH 7.4): 31.07
    ACD/KOC (pH 7.4): 407.21
    Polar Surface Area: 111 Å2
    Polarizability: 28.8±0.5 10-24cm3
    Surface Tension: 56.7±7.0 dyne/cm
    Molar Volume: 197.6±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) =  2.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  408.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  169.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.7E-007  (Modified Grain method)
    Subcooled liquid VP: 5.3E-006 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):  44.53
       log Kow used: 2.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  149.98 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.79E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.408E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.53  (KowWin est)
  Log Kaw used:  -9.136  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.666
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4410
   Biowin2 (Non-Linear Model)     :   0.2258
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3520  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4121  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1361
   Biowin6 (MITI Non-Linear Model):   0.0019
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2518
 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):  0.000707 Pa (5.3E-006 mm Hg)
  Log Koa (Koawin est  ): 11.666
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00425 
       Octanol/air (Koa) model:  0.114 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.133 
       Mackay model           :  0.254 
       Octanol/air (Koa) model:  0.901 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  12.1698 E-12 cm3/molecule-sec
      Half-Life =     0.879 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.547 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.193 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.565E+004
      Log Koc:  4.194 

 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 = 1.251 (BCF = 17.84)
       log Kow used: 2.53 (estimated)

 Volatilization from Water:
    Henry LC:  1.79E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.476E+007  hours   (2.282E+006 days)
    Half-Life from Model Lake : 5.974E+008  hours   (2.489E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               3.18  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.08  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       0.000176        21.1         1000       
   Water     15.8            900          1000       
   Soil      84.1            1.8e+003     1000       
   Sediment  0.136           8.1e+003     0          
     Persistence Time: 1.66e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement