ChemSpider 2D Image | 3-[(4-Methoxy-3-nitrobenzyl)sulfanyl]-5-methyl-1H-1,2,4-triazole | C11H12N4O3S

3-[(4-Methoxy-3-nitrobenzyl)sulfanyl]-5-methyl-1H-1,2,4-triazole

  • Molecular FormulaC11H12N4O3S
  • Average mass280.303 Da
  • Monoisotopic mass280.063019 Da
  • ChemSpider ID699510

More details:






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

1H-1,2,4-Triazole, 3-[[(4-methoxy-3-nitrophenyl)methyl]thio]-5-methyl- [ACD/Index Name]
3-[(4-Methoxy-3-nitrobenzyl)sulfanyl]-5-methyl-1H-1,2,4-triazol [German] [ACD/IUPAC Name]
3-[(4-Methoxy-3-nitrobenzyl)sulfanyl]-5-methyl-1H-1,2,4-triazole [ACD/IUPAC Name]
3-[(4-Méthoxy-3-nitrobenzyl)sulfanyl]-5-méthyl-1H-1,2,4-triazole [French] [ACD/IUPAC Name]
3-[(4-methoxy-3-nitrobenzyl)sulfanyl]-5-methyl-4H-1,2,4-triazole
4H-1,2,4-Triazole, 3-[[(4-methoxy-3-nitrophenyl)methyl]thio]-5-methyl-
3-(4-Methoxy-3-nitro-benzylsulfanyl)-5-methyl-4H-[1,2,4]triazole
3-[(4-methoxy-3-nitro-benzyl)thio]-5-methyl-1H-1,2,4-triazole
3-[(4-methoxy-3-nitrobenzyl)thio]-5-methyl-4H-1,2,4-triazole
3-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-5-methyl-1H-1,2,4-triazole
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 00609148 [DBID]
MLS000561636 [DBID]
SMR000175579 [DBID]
ZINC00305862 [DBID]
ZINC01296499 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 548.9±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 82.9±3.0 kJ/mol
Flash Point: 285.8±32.9 °C
Index of Refraction: 1.640
Molar Refractivity: 70.6±0.4 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 1.84
ACD/LogD (pH 5.5): 2.29
ACD/BCF (pH 5.5): 32.15
ACD/KOC (pH 5.5): 417.20
ACD/LogD (pH 7.4): 2.29
ACD/BCF (pH 7.4): 32.07
ACD/KOC (pH 7.4): 416.22
Polar Surface Area: 122 Å2
Polarizability: 28.0±0.5 10-24cm3
Surface Tension: 74.8±5.0 dyne/cm
Molar Volume: 196.0±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) =  2.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  452.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  190.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.03E-009  (Modified Grain method)
    Subcooled liquid VP: 4.33E-007 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) =  93.745 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.26E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.651E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.53  (KowWin est)
  Log Kaw used:  -10.422  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.952
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4956
   Biowin2 (Non-Linear Model)     :   0.3419
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2772  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3435  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1033
   Biowin6 (MITI Non-Linear Model):   0.0023
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0551
 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):  5.77E-005 Pa (4.33E-007 mm Hg)
  Log Koa (Koawin est  ): 12.952
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.052 
       Octanol/air (Koa) model:  2.2 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.652 
       Mackay model           :  0.806 
       Octanol/air (Koa) model:  0.994 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  11.6251 E-12 cm3/molecule-sec
      Half-Life =     0.920 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    11.041 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.729 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.533E+004
      Log Koc:  4.185 

 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:  9.26E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.059E+009  hours   (4.411E+007 days)
    Half-Life from Model Lake : 1.155E+010  hours   (4.812E+008 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       2.74e-005       22.1         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




                    

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