ChemSpider 2D Image | 1-Hydrazino-4-(3,5-dimethyl-1-pyrazolyl)pyridazino(4,5-b)indole | C15H15N7

1-Hydrazino-4-(3,5-dimethyl-1-pyrazolyl)pyridazino(4,5-b)indole

  • Molecular FormulaC15H15N7
  • Average mass293.327 Da
  • Monoisotopic mass293.138885 Da
  • ChemSpider ID4589168

More details:

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

1-Hydrazino-4-(3,5-dimethyl-1-pyrazolyl)pyridazino(4,5-b)indole
4-(3,5-Dimethyl-1H-pyrazol-1-yl)-1-hydrazino-5H-pyridazino[4,5-b]indol [German] [ACD/IUPAC Name]
4-(3,5-Dimethyl-1H-pyrazol-1-yl)-1-hydrazino-5H-pyridazino[4,5-b]indole [ACD/IUPAC Name]
4-(3,5-Diméthyl-1H-pyrazol-1-yl)-1-hydrazino-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-hydrazinyl- [ACD/Index Name]
135561-92-1 [RN]
135561-93-2 [RN]
1H-Pyridazino(4,5-b)indol-1-one, 4-(3,5-dimethyl-1H-pyrazol-1-yl)-2,5-dihydro-, hydrazone
1-Hydrazino-4-(3,5-dimethyl)-1-pyrazolyl-5H-pyridazino(4,5-b)indole
1-HYDRAZINO-4-(3,5-DIMETHYL-1-PYRAZOLYL)PYRIDAZINO[4,5-B]INDOLE

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

Density: 1.5±0.1 g/cm3
Boiling Point: 685.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 100.5±3.0 kJ/mol
Flash Point: 368.2±30.1 °C
Index of Refraction: 1.817
Molar Refractivity: 82.2±0.5 cm3
#H bond acceptors: 7
#H bond donors: 4
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.09
ACD/LogD (pH 5.5): -0.12
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.81
ACD/LogD (pH 7.4): 1.41
ACD/BCF (pH 7.4): 5.72
ACD/KOC (pH 7.4): 96.10
Polar Surface Area: 97 Å2
Polarizability: 32.6±0.5 10-24cm3
Surface Tension: 65.7±7.0 dyne/cm
Molar Volume: 189.4±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) =  1.82

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  530.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  226.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.16E-011  (Modified Grain method)
    Subcooled liquid VP: 4.62E-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):  29.05
       log Kow used: 1.82 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9.8385e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.73E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.198E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.82  (KowWin est)
  Log Kaw used:  -19.447  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.267
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4835
   Biowin2 (Non-Linear Model)     :   0.1290
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2663  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1791  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5672
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6624
 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):  6.16E-007 Pa (4.62E-009 mm Hg)
  Log Koa (Koawin est  ): 21.267
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.87 
       Octanol/air (Koa) model:  4.54E+008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.994 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 200.2720 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.641 Hrs
   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    :  3965
      Log Koc:  3.598 

 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 = 0.702 (BCF = 5.033)
       log Kow used: 1.82 (estimated)

 Volatilization from Water:
    Henry LC:  8.73E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.149E+018  hours   (4.786E+016 days)
    Half-Life from Model Lake : 1.253E+019  hours   (5.221E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               2.11  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.02  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-012       1.28         1000       
   Water     26.5            900          1000       
   Soil      73.4            1.8e+003     1000       
   Sediment  0.0846          8.1e+003     0          
     Persistence Time: 1.33e+003 hr

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