ChemSpider 2D Image | 4-(3,5-Dimethyl-1H-pyrazol-1-yl)-1-(2-methylhydrazino)-5H-pyridazino[4,5-b]indole | C16H17N7

4-(3,5-Dimethyl-1H-pyrazol-1-yl)-1-(2-methylhydrazino)-5H-pyridazino[4,5-b]indole

  • Molecular FormulaC16H17N7
  • Average mass307.353 Da
  • Monoisotopic mass307.154541 Da
  • ChemSpider ID4589360

More details:

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

4-(3,5-Dimethyl-1H-pyrazol-1-yl)-1-(2-methylhydrazino)-5H-pyridazino[4,5-b]indol [German] [ACD/IUPAC Name]
4-(3,5-Dimethyl-1H-pyrazol-1-yl)-1-(2-methylhydrazino)-5H-pyridazino[4,5-b]indole [ACD/IUPAC Name]
4-(3,5-Diméthyl-1H-pyrazol-1-yl)-1-(2-méthylhydrazino)-5H-pyridazino[4,5-b]indole [French] [ACD/IUPAC Name]
5H-Pyridazino[4,5-b]indole, 4-(3,5-dimethyl-1H-pyrazol-1-yl)-1-(2-methylhydrazinyl)- [ACD/Index Name]
1-[4-(3,5-dimethylpyrazol-1-yl)-5h-pyridazino[4,5-b]indol-1-yl]-2-methylhydrazine
135561-94-3 [RN]
1H-Pyridazino(4,5-b)indol-1-one, 4-(3,5-dimethyl-1H-pyrazol-1-yl)-2,5-dihydro-, methylhydrazone
1-Methylhydrazin-4-(3,5-dimethyl-1-pyrazolyl)pyridazino(4,5-b)indole
1-METHYLHYDRAZIN-4-(3,5-DIMETHYL-1-PYRAZOLYL)PYRIDAZINO[4,5-B]INDOLE
3,5-dimethyl-1-[1-(2-methylhydrazin-1-yl)-5H-pyridazino[4,5-b]indol-4-yl]-1H-pyrazole
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.4±0.1 g/cm3
Boiling Point: 499.2±40.0 °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: 255.7±27.3 °C
Index of Refraction: 1.764
Molar Refractivity: 87.8±0.5 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.66
ACD/LogD (pH 5.5): -0.48
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.80
ACD/BCF (pH 7.4): 1.20
ACD/KOC (pH 7.4): 17.56
Polar Surface Area: 83 Å2
Polarizability: 34.8±0.5 10-24cm3
Surface Tension: 56.6±7.0 dyne/cm
Molar Volume: 212.6±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) =  2.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  532.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  228.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.63E-011  (Modified Grain method)
    Subcooled liquid VP: 3.98E-009 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):  9.627
       log Kow used: 2.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.2785e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.92E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.105E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.29  (KowWin est)
  Log Kaw used:  -19.105  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.395
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4768
   Biowin2 (Non-Linear Model)     :   0.1083
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2353  (months      )
   Biowin4 (Primary Survey Model) :   3.1589  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.6085
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7420
 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):  5.31E-007 Pa (3.98E-009 mm Hg)
  Log Koa (Koawin est  ): 21.395
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.65 
       Octanol/air (Koa) model:  6.1E+008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.995 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 264.5368 E-12 cm3/molecule-sec
      Half-Life =     0.040 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.112 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5495
      Log Koc:  3.740 

 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 = 1.061 (BCF = 11.5)
       log Kow used: 2.29 (estimated)

 Volatilization from Water:
    Henry LC:  1.92E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.346E+017  hours   (2.228E+016 days)
    Half-Life from Model Lake : 5.832E+018  hours   (2.43E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               2.62  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.52  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       4.06e-012       0.97         1000       
   Water     17.6            1.44e+003    1000       
   Soil      82.3            2.88e+003    1000       
   Sediment  0.105           1.3e+004     0          
     Persistence Time: 2.18e+003 hr

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