ChemSpider 2D Image | 2-(4-Methoxy-3-nitro-benzylsulfanyl)-5-methyl-[1,3,4]thiadiazole | C11H11N3O3S2

2-(4-Methoxy-3-nitro-benzylsulfanyl)-5-methyl-[1,3,4]thiadiazole

  • Molecular FormulaC11H11N3O3S2
  • Average mass297.353 Da
  • Monoisotopic mass297.024170 Da
  • ChemSpider ID602421

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

1,3,4-Thiadiazole, 2-[[(4-methoxy-3-nitrophenyl)methyl]thio]-5-methyl- [ACD/Index Name]
2-(4-Methoxy-3-nitro-benzylsulfanyl)-5-methyl-[1,3,4]thiadiazole
2-[(4-Methoxy-3-nitrobenzyl)sulfanyl]-5-methyl-1,3,4-thiadiazol [German] [ACD/IUPAC Name]
2-[(4-Methoxy-3-nitrobenzyl)sulfanyl]-5-methyl-1,3,4-thiadiazole [ACD/IUPAC Name]
2-[(4-Méthoxy-3-nitrobenzyl)sulfanyl]-5-méthyl-1,3,4-thiadiazole [French] [ACD/IUPAC Name]
1-methoxy-4-[(5-methyl(1,3,4-thiadiazol-2-ylthio))methyl]-2-nitrobenzene
2-[(4-methoxy-3-nitrobenzyl)thio]-5-methyl-1,3,4-thiadiazole
2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-5-methyl-1,3,4-thiadiazole
2-{[(4-methoxy-3-nitrophenyl)methyl]sulfanyl}-5-methyl-1,3,4-thiadiazole
311331-92-7 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A1158/0054116 [DBID]
BAS 01172448 [DBID]
ZINC00062423 [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: 507.4±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 74.8±3.0 kJ/mol
    Flash Point: 260.7±32.9 °C
    Index of Refraction: 1.645
    Molar Refractivity: 74.9±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 1.86
    ACD/LogD (pH 5.5): 2.23
    ACD/BCF (pH 5.5): 29.05
    ACD/KOC (pH 5.5): 388.12
    ACD/LogD (pH 7.4): 2.23
    ACD/BCF (pH 7.4): 29.05
    ACD/KOC (pH 7.4): 388.13
    Polar Surface Area: 134 Å2
    Polarizability: 29.7±0.5 10-24cm3
    Surface Tension: 71.3±5.0 dyne/cm
    Molar Volume: 206.4±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) =  2.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  449.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  188.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.77E-009  (Modified Grain method)
    Subcooled liquid VP: 5.09E-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):  46.04
       log Kow used: 2.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  15.732 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.45E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.303E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.40  (KowWin est)
  Log Kaw used:  -10.413  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.813
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4875
   Biowin2 (Non-Linear Model)     :   0.2897
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2395  (months      )
   Biowin4 (Primary Survey Model) :   3.3189  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1540
   Biowin6 (MITI Non-Linear Model):   0.0014
 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):  6.79E-005 Pa (5.09E-007 mm Hg)
  Log Koa (Koawin est  ): 12.813
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0442 
       Octanol/air (Koa) model:  1.6 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.615 
       Mackay model           :  0.78 
       Octanol/air (Koa) model:  0.992 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  12.2251 E-12 cm3/molecule-sec
      Half-Life =     0.875 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.499 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.697 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1661
      Log Koc:  3.220 

 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 = 1.150 (BCF = 14.12)
       log Kow used: 2.40 (estimated)

 Volatilization from Water:
    Henry LC:  9.45E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.068E+009  hours   (4.451E+007 days)
    Half-Life from Model Lake : 1.165E+010  hours   (4.856E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               2.84  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.74  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       1.81e-005       21           1000       
   Water     16              1.44e+003    1000       
   Soil      83.9            2.88e+003    1000       
   Sediment  0.114           1.3e+004     0          
     Persistence Time: 2.28e+003 hr

    Click to predict properties on the Chemicalize site


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