ChemSpider 2D Image | 3-Hydrazino-3,5,6,7,8,9-hexahydro-2H-cyclohepta[c]pyridazine | C9H16N4

3-Hydrazino-3,5,6,7,8,9-hexahydro-2H-cyclohepta[c]pyridazine

  • Molecular FormulaC9H16N4
  • Average mass180.250 Da
  • Monoisotopic mass180.137497 Da
  • ChemSpider ID167014

More details:

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

2H-Cyclohepta[c]pyridazine, 3-hydrazinyl-3,5,6,7,8,9-hexahydro- [ACD/Index Name]
3-Hydrazino-3,5,6,7,8,9-hexahydro-2H-cyclohepta[c]pyridazin [German] [ACD/IUPAC Name]
3-Hydrazino-3,5,6,7,8,9-hexahydro-2H-cyclohepta[c]pyridazine [ACD/IUPAC Name]
3-Hydrazino-3,5,6,7,8,9-hexahydro-2H-cyclohepta[c]pyridazine [French] [ACD/IUPAC Name]
148975-00-2 [RN]
17831-67-3 [RN]
3-Hydrazinocyclopheptyl(1,2-c)pyridazine
3-hydrazinyl-3,5,6,7,8,9-hexahydro-2h-cyclohepta[c]pyridazine
3-HYDRAZINYLCYCLOPHEPTYL[1,2-C]PYRIDAZINE
HCHP

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

Density: 1.4±0.1 g/cm3
Boiling Point: 372.2±52.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 61.9±3.0 kJ/mol
Flash Point: 178.9±30.7 °C
Index of Refraction: 1.687
Molar Refractivity: 50.0±0.5 cm3
#H bond acceptors: 4
#H bond donors: 4
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: -0.21
ACD/LogD (pH 5.5): -0.25
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 11.76
ACD/LogD (pH 7.4): 0.12
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 27.48
Polar Surface Area: 62 Å2
Polarizability: 19.8±0.5 10-24cm3
Surface Tension: 55.7±7.0 dyne/cm
Molar Volume: 131.3±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) =  1.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  355.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  130.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.56E-006  (Modified Grain method)
    Subcooled liquid VP: 9.86E-005 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):  5522
       log Kow used: 1.17 (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 :   4.04E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.677E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.17  (KowWin est)
  Log Kaw used:  -6.782  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.952
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6617
   Biowin2 (Non-Linear Model)     :   0.6104
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8008  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5877  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0798
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2019
 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):  0.0131 Pa (9.86E-005 mm Hg)
  Log Koa (Koawin est  ): 7.952
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000228 
       Octanol/air (Koa) model:  2.2E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00818 
       Mackay model           :  0.0179 
       Octanol/air (Koa) model:  0.00176 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 387.4916 E-12 cm3/molecule-sec
      Half-Life =     0.028 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    19.874 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.393750 E-17 cm3/molecule-sec
      Half-Life =     0.155 Days (at 7E11 mol/cm3)
      Half-Life =      3.720 Hrs
   Fraction sorbed to airborne particulates (phi): 0.0131 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5986
      Log Koc:  3.777 

 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 = 0.199 (BCF = 1.583)
       log Kow used: 1.17 (estimated)

 Volatilization from Water:
    Henry LC:  4.04E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.946E+005  hours   (8107 days)
    Half-Life from Model Lake : 2.123E+006  hours   (8.845E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.91  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.81  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       0.04            0.562        1000       
   Water     37.8            360          1000       
   Soil      62.1            720          1000       
   Sediment  0.0789          3.24e+003    0          
     Persistence Time: 454 hr

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