ChemSpider 2D Image | 1,4,5,6-Tetrahydropyridazine | C4H8N2

1,4,5,6-Tetrahydropyridazine

  • Molecular FormulaC4H8N2
  • Average mass84.120 Da
  • Monoisotopic mass84.068748 Da
  • ChemSpider ID485355

More details:

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

1,4,5,6-Tetrahydropyridazin [German] [ACD/IUPAC Name]
1,4,5,6-Tetrahydropyridazine [ACD/IUPAC Name]
1,4,5,6-Tétrahydropyridazine [French] [ACD/IUPAC Name]
2,3,4,5-Tetrahydropyridazine
Pyridazine, 1,4,5,6-tetrahydro- [ACD/Index Name]
694-06-4 [RN]
pyridazine, 2,3,4,5-tetrahydro-

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

Density: 1.1±0.1 g/cm3
Boiling Point: 163.7±9.0 °C at 760 mmHg
Vapour Pressure: 2.7±0.3 mmHg at 25°C
Enthalpy of Vaporization: 38.4±3.0 kJ/mol
Flash Point: 52.8±18.7 °C
Index of Refraction: 1.549
Molar Refractivity: 24.5±0.5 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -0.69
ACD/LogD (pH 5.5): 0.04
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 23.32
ACD/LogD (pH 7.4): 0.11
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 27.37
Polar Surface Area: 24 Å2
Polarizability: 9.7±0.5 10-24cm3
Surface Tension: 39.5±7.0 dyne/cm
Molar Volume: 77.2±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) =  0.57

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  205.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  28.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.24  (Modified Grain method)
    Subcooled liquid VP: 0.257 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):  4.214e+004
       log Kow used: 0.57 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.149e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.57E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.304E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.57  (KowWin est)
  Log Kaw used:  -3.193  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.763
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7075
   Biowin2 (Non-Linear Model)     :   0.8599
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0133  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7264  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5335
   Biowin6 (MITI Non-Linear Model):   0.6631
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5155
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  34.3 Pa (0.257 mm Hg)
  Log Koa (Koawin est  ): 3.763
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.75E-008 
       Octanol/air (Koa) model:  1.42E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.16E-006 
       Mackay model           :  7E-006 
       Octanol/air (Koa) model:  1.14E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  78.8963 E-12 cm3/molecule-sec
      Half-Life =     0.136 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.627 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 5.08E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  124.3
      Log Koc:  2.094 

 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: 0.57 (estimated)

 Volatilization from Water:
    Henry LC:  1.57E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      35.14  hours   (1.464 days)
    Half-Life from Model Lake :      460.2  hours   (19.18 days)

 Removal In Wastewater Treatment:
    Total removal:               2.72  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  percent
    Total to Air:                0.87  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.586           3.25         1000       
   Water     47.2            360          1000       
   Soil      52.1            720          1000       
   Sediment  0.0894          3.24e+003    0          
     Persistence Time: 314 hr

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