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Search term: MF = 'C_{18}H_{18}N_{4}OS_{2}'
ChemSpider 2D Image | 3-(4-Methoxyphenyl)-7-methyl-7-phenyldihydro-1H-imidazo[1,5-b][1,2,4]triazole-2,5(3H,6H)-dithione | C18H18N4OS2

3-(4-Methoxyphenyl)-7-methyl-7-phenyldihydro-1H-imidazo[1,5-b][1,2,4]triazole-2,5(3H,6H)-dithione

  • Molecular FormulaC18H18N4OS2
  • Average mass370.492 Da
  • Monoisotopic mass370.092194 Da
  • ChemSpider ID3065873

More details:

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

1H-Imidazo[1,5-b][1,2,4]triazole-2,5(3H,6H)-dithione, dihydro-3-(4-methoxyphenyl)-7-methyl-7-phenyl- [ACD/Index Name]
3-(4-Methoxyphenyl)-7-methyl-7-phenyldihydro-1H-imidazo[1,5-b][1,2,4]triazol-2,5(3H,6H)-dithion [German] [ACD/IUPAC Name]
3-(4-Methoxyphenyl)-7-methyl-7-phenyldihydro-1H-imidazo[1,5-b][1,2,4]triazole-2,5(3H,6H)-dithione [ACD/IUPAC Name]
3-(4-Méthoxyphényl)-7-méthyl-7-phényldihydro-1H-imidazo[1,5-b][1,2,4]triazole-2,5(3H,6H)-dithione [French] [ACD/IUPAC Name]
3-(4-methoxyphenyl)-7-methyl-7-phenyl-6,7a-dihydro-1H-imidazo[1,5-b][1,2,4]triazole-2,5-dithione
3-(4-methoxyphenyl)-7-methyl-7-phenyl-dihydro-1H-imidazo[1,5-b][1,2,4]triazole-2,5-dithione
3-(4-methoxyphenyl)-7-methyl-7-phenyl-hexahydro-1H-imidazo[1,5-b][1,2,4]triazole-2,5-dithione
400084-37-9 [RN]
MFCD01871510 [MDL number]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.4±0.1 g/cm3
    Boiling Point: 499.7±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 76.8±3.0 kJ/mol
    Flash Point: 256.0±31.5 °C
    Index of Refraction: 1.769
    Molar Refractivity: 106.2±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.41
    ACD/LogD (pH 5.5): 2.81
    ACD/BCF (pH 5.5): 80.74
    ACD/KOC (pH 5.5): 806.65
    ACD/LogD (pH 7.4): 2.81
    ACD/BCF (pH 7.4): 80.74
    ACD/KOC (pH 7.4): 806.66
    Polar Surface Area: 104 Å2
    Polarizability: 42.1±0.5 10-24cm3
    Surface Tension: 83.8±5.0 dyne/cm
    Molar Volume: 255.9±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) =  2.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  586.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  252.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.46E-013  (Modified Grain method)
    Subcooled liquid VP: 1.66E-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):  713
       log Kow used: 2.13 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.04557 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.83E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.733E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.13  (KowWin est)
  Log Kaw used:  -7.705  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.835
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0675
   Biowin2 (Non-Linear Model)     :   0.9957
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0238  (months      )
   Biowin4 (Primary Survey Model) :   3.6526  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2133
   Biowin6 (MITI Non-Linear Model):   0.0245
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2163
 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):  2.21E-008 Pa (1.66E-010 mm Hg)
  Log Koa (Koawin est  ): 9.835
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  136 
       Octanol/air (Koa) model:  0.00168 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.118 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 227.0760 E-12 cm3/molecule-sec
      Half-Life =     0.047 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.565 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1079
      Log Koc:  3.033 

 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 = 0.943 (BCF = 8.775)
       log Kow used: 2.13 (estimated)

 Volatilization from Water:
    Henry LC:  4.83E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.333E+006  hours   (9.722E+004 days)
    Half-Life from Model Lake : 2.545E+007  hours   (1.061E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               2.38  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.29  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       0.0425          1.13         1000       
   Water     26.5            1.44e+003    1000       
   Soil      73.4            2.88e+003    1000       
   Sediment  0.124           1.3e+004     0          
     Persistence Time: 1.2e+003 hr

    Click to predict properties on the Chemicalize site


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