ChemSpider 2D Image | 4,7-Dichloro-1H-imidazo[4,5-d]pyridazine | C5H2Cl2N4

4,7-Dichloro-1H-imidazo[4,5-d]pyridazine

  • Molecular FormulaC5H2Cl2N4
  • Average mass189.002 Da
  • Monoisotopic mass187.965652 Da
  • ChemSpider ID4463034

More details:

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

17998-43-5 [RN]
1H-Imidazo[4,5-d]pyridazine, 4,7-dichloro- [ACD/Index Name]
4,7-Dichlor-1H-imidazo[4,5-d]pyridazin [German] [ACD/IUPAC Name]
4,7-Dichloro-1H-imidazo[4,5-d]pyridazine [ACD/IUPAC Name]
4,7-Dichloro-1H-imidazo[4,5-d]pyridazine [French] [ACD/IUPAC Name]
[17998-43-5] [RN]
4,7-dichloroimidazo[4,5-d]pyridazine
4,7-dichloroimidazo[5,4-d]pyridazine
4-N-Alloc-aminocyclohexanone
AC1NS34U
More...

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

A3992/0170106 [DBID]
ZINC04760945 [DBID]

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

Density: 1.8±0.1 g/cm3
Boiling Point: 605.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 86.8±3.0 kJ/mol
Flash Point: 347.2±15.7 °C
Index of Refraction: 1.742
Molar Refractivity: 42.6±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -0.53
ACD/LogD (pH 5.5): 0.49
ACD/BCF (pH 5.5): 1.28
ACD/KOC (pH 5.5): 38.00
ACD/LogD (pH 7.4): -0.75
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.20
Polar Surface Area: 54 Å2
Polarizability: 16.9±0.5 10-24cm3
Surface Tension: 90.1±3.0 dyne/cm
Molar Volume: 105.4±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) =  0.47

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  420.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  166.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.25E-008  (Modified Grain method)
    Subcooled liquid VP: 2.66E-006 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):  1.97e+004
       log Kow used: 0.47 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8806.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.27E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.168E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.47  (KowWin est)
  Log Kaw used:  -4.758  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.228
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2927
   Biowin2 (Non-Linear Model)     :   0.0240
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3683  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2444  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1704
   Biowin6 (MITI Non-Linear Model):   0.0374
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0639
 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):  0.000355 Pa (2.66E-006 mm Hg)
  Log Koa (Koawin est  ): 5.228
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00846 
       Octanol/air (Koa) model:  4.15E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.234 
       Mackay model           :  0.404 
       Octanol/air (Koa) model:  3.32E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.3941 E-12 cm3/molecule-sec
      Half-Life =     1.447 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    17.359 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.319 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  31.99
      Log Koc:  1.505 

 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: 0.47 (estimated)

 Volatilization from Water:
    Henry LC:  4.27E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1886  hours   (78.6 days)
    Half-Life from Model Lake : 2.069E+004  hours   (862.3 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.28            34.7         1000       
   Water     49.4            900          1000       
   Soil      49.2            1.8e+003     1000       
   Sediment  0.0977          8.1e+003     0          
     Persistence Time: 690 hr

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