ChemSpider 2D Image | 3-(1H-Imidazol-1-yl)-6-(1-piperidinyl)pyridazine | C12H15N5

3-(1H-Imidazol-1-yl)-6-(1-piperidinyl)pyridazine

  • Molecular FormulaC12H15N5
  • Average mass229.281 Da
  • Monoisotopic mass229.132751 Da
  • ChemSpider ID4454970

More details:






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

3-(1H-Imidazol-1-yl)-6-(1-piperidinyl)pyridazin [German] [ACD/IUPAC Name]
3-(1H-Imidazol-1-yl)-6-(1-piperidinyl)pyridazine [ACD/IUPAC Name]
3-(1H-Imidazol-1-yl)-6-(1-pipéridinyl)pyridazine [French] [ACD/IUPAC Name]
Pyridazine, 3-(1H-imidazol-1-yl)-6-(1-piperidinyl)- [ACD/Index Name]
124079-32-9 [RN]
3-(1H-imidazol-1-yl)-6-(piperidin-1-yl)pyridazine
3-(IMIDAZOL-1-YL)-6-(PIPERIDIN-1-YL)PYRIDAZINE
6-imidazolyl-3-piperidylpyridazine

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

A3380/0143449 [DBID]
TimTec1_006606 [DBID]
ZINC00118639 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 495.1±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 76.3±3.0 kJ/mol
Flash Point: 253.2±24.6 °C
Index of Refraction: 1.690
Molar Refractivity: 67.3±0.5 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.70
ACD/LogD (pH 5.5): 1.19
ACD/BCF (pH 5.5): 4.49
ACD/KOC (pH 5.5): 96.03
ACD/LogD (pH 7.4): 1.28
ACD/BCF (pH 7.4): 5.54
ACD/KOC (pH 7.4): 118.43
Polar Surface Area: 47 Å2
Polarizability: 26.7±0.5 10-24cm3
Surface Tension: 55.7±7.0 dyne/cm
Molar Volume: 176.0±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) =  2.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  443.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  186.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.44E-008  (Modified Grain method)
    Subcooled liquid VP: 6.98E-007 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):  434.9
       log Kow used: 2.16 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.8159e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.19E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.990E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.16  (KowWin est)
  Log Kaw used:  -11.313  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.473
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4331
   Biowin2 (Non-Linear Model)     :   0.0780
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4377  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2289  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0849
   Biowin6 (MITI Non-Linear Model):   0.0411
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3160
 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):  9.31E-005 Pa (6.98E-007 mm Hg)
  Log Koa (Koawin est  ): 13.473
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0322 
       Octanol/air (Koa) model:  7.29 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.538 
       Mackay model           :  0.721 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  73.9572 E-12 cm3/molecule-sec
      Half-Life =     0.145 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.735 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.629 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  141.9
      Log Koc:  2.152 

 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 = 0.967 (BCF = 9.268)
       log Kow used: 2.16 (estimated)

 Volatilization from Water:
    Henry LC:  1.19E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  7.45E+009  hours   (3.104E+008 days)
    Half-Life from Model Lake : 8.127E+010  hours   (3.386E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               2.42  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.32  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       2.8e-006        3.47         1000       
   Water     20.3            900          1000       
   Soil      79.6            1.8e+003     1000       
   Sediment  0.0963          8.1e+003     0          
     Persistence Time: 1.5e+003 hr




                    

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