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Search term: MF = 'C_{22}H_{24}N_{4}S'
ChemSpider 2D Image | 6-[4-(3,4-Dimethylphenyl)-5-methyl-1,3-thiazol-2-yl]-1,4,5,7-tetramethyl-6H-pyrrolo[3,4-d]pyridazine | C22H24N4S

6-[4-(3,4-Dimethylphenyl)-5-methyl-1,3-thiazol-2-yl]-1,4,5,7-tetramethyl-6H-pyrrolo[3,4-d]pyridazine

  • Molecular FormulaC22H24N4S
  • Average mass376.518 Da
  • Monoisotopic mass376.172180 Da
  • ChemSpider ID1080510

More details:

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

6-[4-(3,4-Dimethylphenyl)-5-methyl-1,3-thiazol-2-yl]-1,4,5,7-tetramethyl-6H-pyrrolo[3,4-d]pyridazin [German] [ACD/IUPAC Name]
6-[4-(3,4-Dimethylphenyl)-5-methyl-1,3-thiazol-2-yl]-1,4,5,7-tetramethyl-6H-pyrrolo[3,4-d]pyridazine [ACD/IUPAC Name]
6-[4-(3,4-Diméthylphényl)-5-méthyl-1,3-thiazol-2-yl]-1,4,5,7-tétraméthyl-6H-pyrrolo[3,4-d]pyridazine [French] [ACD/IUPAC Name]
6H-Pyrrolo[3,4-d]pyridazine, 6-[4-(3,4-dimethylphenyl)-5-methyl-2-thiazolyl]-1,4,5,7-tetramethyl- [ACD/Index Name]
4-(3,4-dimethylphenyl)-5-methyl-2-(1,4,5,7-tetramethylpyrrolo[3,4-d]pyridazin-6-yl)-1,3-thiazole
700854-93-9 [RN]

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

ZINC01109729 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 628.9±47.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 93.0±3.0 kJ/mol
    Flash Point: 334.1±29.3 °C
    Index of Refraction: 1.663
    Molar Refractivity: 113.4±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 1
    ACD/LogP: 5.70
    ACD/LogD (pH 5.5): 5.38
    ACD/BCF (pH 5.5): 7198.25
    ACD/KOC (pH 5.5): 19873.94
    ACD/LogD (pH 7.4): 5.40
    ACD/BCF (pH 7.4): 7450.68
    ACD/KOC (pH 7.4): 20570.90
    Polar Surface Area: 72 Å2
    Polarizability: 44.9±0.5 10-24cm3
    Surface Tension: 41.2±7.0 dyne/cm
    Molar Volume: 305.9±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) =  6.36

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  579.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  249.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.36E-013  (Modified Grain method)
    Subcooled liquid VP: 2.58E-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):  0.01579
       log Kow used: 6.36 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.062132 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.87E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.937E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.36  (KowWin est)
  Log Kaw used:  -14.117  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.477
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9510
   Biowin2 (Non-Linear Model)     :   0.8458
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8432  (months      )
   Biowin4 (Primary Survey Model) :   2.8248  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0931
   Biowin6 (MITI Non-Linear Model):   0.0029
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0526
 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):  3.44E-008 Pa (2.58E-010 mm Hg)
  Log Koa (Koawin est  ): 20.477
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  87.2 
       Octanol/air (Koa) model:  7.36E+007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 213.1923 E-12 cm3/molecule-sec
      Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.602 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    :  2.88E+006
      Log Koc:  6.459 

 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 = 4.198 (BCF = 1.578e+004)
       log Kow used: 6.36 (estimated)

 Volatilization from Water:
    Henry LC:  1.87E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.075E+012  hours   (2.531E+011 days)
    Half-Life from Model Lake : 6.628E+013  hours   (2.761E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              93.21  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.43  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       2.58e-006       1.2          1000       
   Water     1.75            1.44e+003    1000       
   Soil      46.1            2.88e+003    1000       
   Sediment  52.2            1.3e+004     0          
     Persistence Time: 5.71e+003 hr

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