ChemSpider 2D Image | 3,6-Dichloro-N-(2-chloro-3-pyridinyl)-4-pyridazinecarboxamide | C10H5Cl3N4O

3,6-Dichloro-N-(2-chloro-3-pyridinyl)-4-pyridazinecarboxamide

  • Molecular FormulaC10H5Cl3N4O
  • Average mass303.532 Da
  • Monoisotopic mass301.952881 Da
  • ChemSpider ID8956091

More details:

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

3,6-Dichlor-N-(2-chlor-3-pyridinyl)-4-pyridazincarboxamid [German] [ACD/IUPAC Name]
3,6-Dichloro-N-(2-chloro-3-pyridinyl)-4-pyridazinecarboxamide [ACD/IUPAC Name]
3,6-Dichloro-N-(2-chloro-3-pyridinyl)-4-pyridazinecarboxamide [French] [ACD/IUPAC Name]
4-Pyridazinecarboxamide, 3,6-dichloro-N-(2-chloro-3-pyridinyl)- [ACD/Index Name]
199850-43-6 [RN]
3,6-Dichloro-N-(2-chloro-3-pyridinyl) pyridazine-4-carboxamide
3,6-Dichloro-N-(2-chloro-3-pyridinyl)pyridazine-4-carboxamide
3,6-dichloro-pyridazine-4-carboxylic acid (2-chloro-pyridin-3-yl)-amide

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

Density: 1.7±0.1 g/cm3
Boiling Point: 441.4±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 69.9±3.0 kJ/mol
Flash Point: 220.7±28.7 °C
Index of Refraction: 1.684
Molar Refractivity: 69.8±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.51
ACD/LogD (pH 5.5): 1.33
ACD/BCF (pH 5.5): 6.04
ACD/KOC (pH 5.5): 126.07
ACD/LogD (pH 7.4): 1.32
ACD/BCF (pH 7.4): 5.83
ACD/KOC (pH 7.4): 121.73
Polar Surface Area: 68 Å2
Polarizability: 27.7±0.5 10-24cm3
Surface Tension: 72.8±3.0 dyne/cm
Molar Volume: 183.8±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) =  1.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  489.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  207.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.96E-010  (Modified Grain method)
    Subcooled liquid VP: 5.14E-008 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):  761.8
       log Kow used: 1.39 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9.9624 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.70E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.125E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.39  (KowWin est)
  Log Kaw used:  -8.449  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.839
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1114
   Biowin2 (Non-Linear Model)     :   0.0018
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6402  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1005  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0464
   Biowin6 (MITI Non-Linear Model):   0.0025
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6793
 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):  6.85E-006 Pa (5.14E-008 mm Hg)
  Log Koa (Koawin est  ): 9.839
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.438 
       Octanol/air (Koa) model:  0.00169 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.941 
       Mackay model           :  0.972 
       Octanol/air (Koa) model:  0.119 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.7078 E-12 cm3/molecule-sec
      Half-Life =    15.111 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.956 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  174.2
      Log Koc:  2.241 

 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 = 0.370 (BCF = 2.344)
       log Kow used: 1.39 (estimated)

 Volatilization from Water:
    Henry LC:  8.7E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.172E+007  hours   (4.885E+005 days)
    Half-Life from Model Lake : 1.279E+008  hours   (5.329E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.94  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.85  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       0.0145          363          1000       
   Water     40              4.32e+003    1000       
   Soil      59.8            8.64e+003    1000       
   Sediment  0.0989          3.89e+004    0          
     Persistence Time: 1.94e+003 hr

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