ChemSpider 2D Image | 4,4'-[(1-Methyl-1H-indol-3-yl)methylene]bis(5-methyl-1,2-dihydro-3H-pyrazol-3-one) | C18H19N5O2

4,4'-[(1-Methyl-1H-indol-3-yl)methylene]bis(5-methyl-1,2-dihydro-3H-pyrazol-3-one)

  • Molecular FormulaC18H19N5O2
  • Average mass337.376 Da
  • Monoisotopic mass337.153870 Da
  • ChemSpider ID2406470

More details:






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

3H-Pyrazol-3-one, 4,4'-[(1-methyl-1H-indol-3-yl)methylene]bis[1,2-dihydro-5-methyl- [ACD/Index Name]
4,4'-[(1-Methyl-1H-indol-3-yl)methylen]bis(5-methyl-1,2-dihydro-3H-pyrazol-3-on) [German] [ACD/IUPAC Name]
4,4'-[(1-Methyl-1H-indol-3-yl)methylene]bis(5-methyl-1,2-dihydro-3H-pyrazol-3-one) [ACD/IUPAC Name]
4,4'-[(1-Méthyl-1H-indol-3-yl)méthylène]bis(5-méthyl-1,2-dihydro-3H-pyrazol-3-one) [French] [ACD/IUPAC Name]
4-[(5-hydroxy-3-methyl-1H-pyrazol-4-yl)(1-methyl-1H-indol-3-yl)methyl]-3-methyl-1H-pyrazol-5-ol
4,4'-[(1-methyl-1H-indol-3-yl)methanediyl]bis(3-methyl-1H-pyrazol-5-ol)
4-[(3-HYDROXY-5-METHYL-2H-PYRAZOL-4-YL)(1-METHYLINDOL-3-YL)METHYL]-5-METHYL-2H-PYRAZOL-3-OL
4-[(3-keto-5-methyl-3-pyrazolin-4-yl)-(1-methylindol-3-yl)methyl]-5-methyl-3-pyrazolin-3-one
https://mcule.com/MCULE-3977996197
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AH-487/42145667 [DBID]
BAS 06702169 [DBID]
ZINC04419002 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.739
Molar Refractivity: 92.6±0.5 cm3
#H bond acceptors: 7
#H bond donors: 4
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.90
ACD/LogD (pH 5.5): 1.81
ACD/BCF (pH 5.5): 13.97
ACD/KOC (pH 5.5): 229.69
ACD/LogD (pH 7.4): 1.76
ACD/BCF (pH 7.4): 12.53
ACD/KOC (pH 7.4): 205.94
Polar Surface Area: 87 Å2
Polarizability: 36.7±0.5 10-24cm3
Surface Tension: 57.2±7.0 dyne/cm
Molar Volume: 229.8±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) =  0.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  640.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  278.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.05E-014  (Modified Grain method)
    Subcooled liquid VP: 6.52E-012 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):  1453
       log Kow used: 0.83 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.18E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.208E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.83  (KowWin est)
  Log Kaw used:  -17.674  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.504
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6416
   Biowin2 (Non-Linear Model)     :   0.2306
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3787  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2924  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.6320
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0389
 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):  8.69E-010 Pa (6.52E-012 mm Hg)
  Log Koa (Koawin est  ): 18.504
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.45E+003 
       Octanol/air (Koa) model:  7.83E+005 
   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 = 385.5480 E-12 cm3/molecule-sec
      Half-Life =     0.028 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    19.974 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    14.787499 E-17 cm3/molecule-sec
      Half-Life =     0.077 Days (at 7E11 mol/cm3)
      Half-Life =      1.860 Hrs
   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    :  1.336E+005
      Log Koc:  5.126 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.83 (estimated)

 Volatilization from Water:
    Henry LC:  5.18E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.076E+016  hours   (8.65E+014 days)
    Half-Life from Model Lake : 2.265E+017  hours   (9.437E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       1.85e-007       0.49         1000       
   Water     42.3            900          1000       
   Soil      57.6            1.8e+003     1000       
   Sediment  0.0867          8.1e+003     0          
     Persistence Time: 1.03e+003 hr




                    

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