ChemSpider 2D Image | (3,6-Dichloro-4-pyridazinyl)(1-pyrrolidinyl)methanone | C9H9Cl2N3O

(3,6-Dichloro-4-pyridazinyl)(1-pyrrolidinyl)methanone

  • Molecular FormulaC9H9Cl2N3O
  • Average mass246.093 Da
  • Monoisotopic mass245.012268 Da
  • ChemSpider ID4912631

More details:

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

(3,6-Dichlor-4-pyridazinyl)(1-pyrrolidinyl)methanon [German] [ACD/IUPAC Name]
(3,6-Dichloro-4-pyridazinyl)(1-pyrrolidinyl)methanone [ACD/IUPAC Name]
(3,6-Dichloro-4-pyridazinyl)(1-pyrrolidinyl)méthanone [French] [ACD/IUPAC Name]
Methanone, (3,6-dichloro-4-pyridazinyl)-1-pyrrolidinyl- [ACD/Index Name]
3,6-dichloro-4-(1-pyrrolidinylcarbonyl)pyridazine
3,6-dichloro-4-(pyrrolidine-1-carbonyl)pyridazine
380344-48-9 [RN]
MFCD02655417

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

AF-399/40653844 [DBID]
ZINC00351547 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 479.3±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 74.4±3.0 kJ/mol
Flash Point: 243.6±28.7 °C
Index of Refraction: 1.606
Molar Refractivity: 57.6±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.77
ACD/LogD (pH 5.5): 0.84
ACD/BCF (pH 5.5): 2.57
ACD/KOC (pH 5.5): 68.38
ACD/LogD (pH 7.4): 0.84
ACD/BCF (pH 7.4): 2.57
ACD/KOC (pH 7.4): 68.38
Polar Surface Area: 46 Å2
Polarizability: 22.8±0.5 10-24cm3
Surface Tension: 63.2±3.0 dyne/cm
Molar Volume: 167.1±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) =  0.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  393.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  153.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.88E-007  (Modified Grain method)
    Subcooled liquid VP: 1.21E-005 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):  4819
       log Kow used: 0.83 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2470.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.66E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.951E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.83  (KowWin est)
  Log Kaw used:  -6.403  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.233
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4757
   Biowin2 (Non-Linear Model)     :   0.1388
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1879  (months      )
   Biowin4 (Primary Survey Model) :   3.3674  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2061
   Biowin6 (MITI Non-Linear Model):   0.0446
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1118
 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):  0.00161 Pa (1.21E-005 mm Hg)
  Log Koa (Koawin est  ): 7.233
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00186 
       Octanol/air (Koa) model:  4.2E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0629 
       Mackay model           :  0.129 
       Octanol/air (Koa) model:  0.000336 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  22.8576 E-12 cm3/molecule-sec
      Half-Life =     0.468 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.615 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0962 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  106.8
      Log Koc:  2.029 

 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: 0.83 (estimated)

 Volatilization from Water:
    Henry LC:  9.66E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.508E+004  hours   (3962 days)
    Half-Life from Model Lake : 1.037E+006  hours   (4.322E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       0.0984          11.2         1000       
   Water     46.2            1.44e+003    1000       
   Soil      53.6            2.88e+003    1000       
   Sediment  0.0958          1.3e+004     0          
     Persistence Time: 1.13e+003 hr

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