ChemSpider 2D Image | 4-Chloropyridazine | C4H3ClN2

4-Chloropyridazine

  • Molecular FormulaC4H3ClN2
  • Average mass114.533 Da
  • Monoisotopic mass113.998474 Da
  • ChemSpider ID14172809

More details:






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

4-Chloropyridazine [ACD/IUPAC Name]
4-Chloropyridazine [French] [ACD/IUPAC Name]
4-Chlorpyridazin [German] [ACD/IUPAC Name]
Pyridazine, 4-chloro- [ACD/Index Name]
17180-92-6 [RN]
4-Chloro-pyridazine
72459-46-2 [RN]
MFCD09264570 [MDL number]

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

CCRIS 4693 [DBID]
  • Miscellaneous
    • Appearance:

      yellow powder Novochemy [NC-04785]
    • Safety:

      20/21/22 Novochemy [NC-04785]
      20/21/36/37/39 Novochemy [NC-04785]
      GHS07; GHS09 Novochemy [NC-04785]
      H332; H403 Novochemy [NC-04785]
      P309+P311; P211; P242 Novochemy [NC-04785]
      R52/53 Novochemy [NC-04785]
      Warning Novochemy [NC-04785]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 241.7±13.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.5 mmHg at 25°C
Enthalpy of Vaporization: 45.9±3.0 kJ/mol
Flash Point: 123.3±5.4 °C
Index of Refraction: 1.535
Molar Refractivity: 27.3±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 0.03
ACD/LogD (pH 5.5): 0.62
ACD/BCF (pH 5.5): 1.75
ACD/KOC (pH 5.5): 51.98
ACD/LogD (pH 7.4): 0.62
ACD/BCF (pH 7.4): 1.75
ACD/KOC (pH 7.4): 51.99
Polar Surface Area: 26 Å2
Polarizability: 10.8±0.5 10-24cm3
Surface Tension: 48.2±3.0 dyne/cm
Molar Volume: 87.8±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) =  0.58

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  226.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  32.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0735  (Modified Grain method)
    Subcooled liquid VP: 0.0864 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):  3.325e+004
       log Kow used: 0.58 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.5788e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.13E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.331E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.58  (KowWin est)
  Log Kaw used:  -4.060  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.640
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5106
   Biowin2 (Non-Linear Model)     :   0.3468
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7395  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5172  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4022
   Biowin6 (MITI Non-Linear Model):   0.3453
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1475
 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):  11.5 Pa (0.0864 mm Hg)
  Log Koa (Koawin est  ): 4.640
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.6E-007 
       Octanol/air (Koa) model:  1.07E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  9.41E-006 
       Mackay model           :  2.08E-005 
       Octanol/air (Koa) model:  8.57E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.1618 E-12 cm3/molecule-sec
      Half-Life =    66.108 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.51E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  29.05
      Log Koc:  1.463 

 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: 0.58 (estimated)

 Volatilization from Water:
    Henry LC:  2.13E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      295.3  hours   (12.3 days)
    Half-Life from Model Lake :       3311  hours   (137.9 days)

 Removal In Wastewater Treatment:
    Total removal:               1.98  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  percent
    Total to Air:                0.12  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       5.03            1.59e+003    1000       
   Water     49.8            900          1000       
   Soil      45.1            1.8e+003     1000       
   Sediment  0.0991          8.1e+003     0          
     Persistence Time: 633 hr




                    

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