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Search term: HTFFABIIOAKIBH (Found by InChIKey (skeleton match))

ChemSpider 2D Image | Hexahydropyridazine | C4H10N2

Hexahydropyridazine

  • Molecular FormulaC4H10N2
  • Average mass86.136 Da
  • Monoisotopic mass86.084396 Da
  • ChemSpider ID120108

More details:






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

Hexahydropyridazin [German] [ACD/IUPAC Name]
Hexahydropyridazine [ACD/IUPAC Name]
Hexahydropyridazine [French] [ACD/IUPAC Name]
Pyridazine, hexahydro- [ACD/Index Name]
[505-19-1]
1,2-diazinane
1,8-naphthyridin-3-amine [ACD/Index Name] [ACD/IUPAC Name]
505-19-1 [RN]
Chemistry 840
diazinane
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NSC142576 [DBID]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 107.0±7.0 °C at 760 mmHg
Vapour Pressure: 27.6±0.2 mmHg at 25°C
Enthalpy of Vaporization: 34.6±3.0 kJ/mol
Flash Point: 10.8±13.2 °C
Index of Refraction: 1.424
Molar Refractivity: 25.1±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -0.16
ACD/LogD (pH 5.5): -2.99
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.08
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 24 Å2
Polarizability: 10.0±0.5 10-24cm3
Surface Tension: 27.6±3.0 dyne/cm
Molar Volume: 98.5±3.0 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) =  0.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  163.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  7.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.1  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  6.59e+004
       log Kow used: 0.33 (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 :   5.40E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.612E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.33  (KowWin est)
  Log Kaw used:  -5.656  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.986
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7065
   Biowin2 (Non-Linear Model)     :   0.8564
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0088  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7235  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1618
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3560
 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):  255 Pa (1.91 mm Hg)
  Log Koa (Koawin est  ): 5.986
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.18E-008 
       Octanol/air (Koa) model:  2.38E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.25E-007 
       Mackay model           :  9.42E-007 
       Octanol/air (Koa) model:  1.9E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 150.1942 E-12 cm3/molecule-sec
      Half-Life =     0.071 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.855 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 6.84E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  93.39
      Log Koc:  1.970 

 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: 0.33 (estimated)

 Volatilization from Water:
    Henry LC:  5.4E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.006E+004  hours   (419.3 days)
    Half-Life from Model Lake : 1.099E+005  hours   (4578 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       0.204           1.71         1000       
   Water     45.5            360          1000       
   Soil      54.2            720          1000       
   Sediment  0.085           3.24e+003    0          
     Persistence Time: 370 hr




                    

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