ChemSpider 2D Image | 2-Butyl-5,6-dihydro-1H-imidazo[4,5-d]pyridazine-4,7-dione | C9H12N4O2

2-Butyl-5,6-dihydro-1H-imidazo[4,5-d]pyridazine-4,7-dione

  • Molecular FormulaC9H12N4O2
  • Average mass208.217 Da
  • Monoisotopic mass208.096024 Da
  • ChemSpider ID2706939

More details:






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

1H-Imidazo[4,5-d]pyridazine-4,7-dione, 2-butyl-5,6-dihydro- [ACD/Index Name]
2-Butyl-5,6-dihydro-1H-imidazo[4,5-d]pyridazin-4,7-dion [German] [ACD/IUPAC Name]
2-Butyl-5,6-dihydro-1H-imidazo[4,5-d]pyridazine-4,7-dione [ACD/IUPAC Name]
2-Butyl-5,6-dihydro-1H-imidazo[4,5-d]pyridazine-4,7-dione [French] [ACD/IUPAC Name]
140199-54-8 [RN]
2-butyl-1H,4H,5H,6H,7H-imidazo[4,5-d]pyridazine-4,7-dione
2-butyl-1H,5H,6H-imidazo[4,5-d]pyridazine-4,7-dione
AHI
BDI
CHEMBL280051
More...

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

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.571
Molar Refractivity: 52.1±0.3 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: -0.42
ACD/LogD (pH 5.5): -0.31
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 16.19
ACD/LogD (pH 7.4): -0.33
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 15.26
Polar Surface Area: 87 Å2
Polarizability: 20.7±0.5 10-24cm3
Surface Tension: 56.3±3.0 dyne/cm
Molar Volume: 158.7±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) =  0.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  547.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  234.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.49E-012  (Modified Grain method)
    Subcooled liquid VP: 1.72E-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):  1.374e+004
       log Kow used: 0.54 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.6325e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.69E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.892E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.54  (KowWin est)
  Log Kaw used:  -11.503  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.043
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8115
   Biowin2 (Non-Linear Model)     :   0.9222
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9625  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7479  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2367
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3690
 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):  2.29E-007 Pa (1.72E-009 mm Hg)
  Log Koa (Koawin est  ): 12.043
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  13.1 
       Octanol/air (Koa) model:  0.271 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  0.956 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  50.8780 E-12 cm3/molecule-sec
      Half-Life =     0.210 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.523 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  12.51
      Log Koc:  1.097 

 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: 0.54 (estimated)

 Volatilization from Water:
    Henry LC:  7.69E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.099E+010  hours   (4.578E+008 days)
    Half-Life from Model Lake : 1.198E+011  hours   (4.994E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       0.00142         5.04         1000       
   Water     37.3            360          1000       
   Soil      62.7            720          1000       
   Sediment  0.0704          3.24e+003    0          
     Persistence Time: 590 hr




                    

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