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Search term: MF = 'C_{16}H_{11}ClN_{2}'
ChemSpider 2D Image | 3-(4-Biphenylyl)-6-chloropyridazine | C16H11ClN2

3-(4-Biphenylyl)-6-chloropyridazine

  • Molecular FormulaC16H11ClN2
  • Average mass266.725 Da
  • Monoisotopic mass266.061066 Da
  • ChemSpider ID9261861

More details:

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

3-(4-Biphenylyl)-6-chloropyridazine [ACD/IUPAC Name]
3-(4-Biphénylyl)-6-chloropyridazine [French] [ACD/IUPAC Name]
3-(4-Biphenylyl)-6-chlorpyridazin [German] [ACD/IUPAC Name]
3-(Biphenyl-4-yl)-6-chloropyridazine
Pyridazine, 3-[1,1'-biphenyl]-4-yl-6-chloro- [ACD/Index Name]
3-{[1,1'-biphenyl]-4-yl}-6-chloropyridazine
377047-49-9 [RN]
3-biphenyl-4-yl-6-chloropyridazine
3-chloro-6-(4-phenylphenyl)pyridazine
AKOS005207427
More...

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 498.5±30.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 73.8±3.0 kJ/mol
    Flash Point: 287.0±10.2 °C
    Index of Refraction: 1.618
    Molar Refractivity: 76.5±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 3.64
    ACD/LogD (pH 5.5): 4.22
    ACD/BCF (pH 5.5): 957.42
    ACD/KOC (pH 5.5): 4736.67
    ACD/LogD (pH 7.4): 4.22
    ACD/BCF (pH 7.4): 957.44
    ACD/KOC (pH 7.4): 4736.75
    Polar Surface Area: 26 Å2
    Polarizability: 30.3±0.5 10-24cm3
    Surface Tension: 49.1±3.0 dyne/cm
    Molar Volume: 218.4±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) =  4.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  450.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  174.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.32E-008  (Modified Grain method)
    Subcooled liquid VP: 4.68E-007 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):  5.862
       log Kow used: 4.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.4951 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.91E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.903E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.11  (KowWin est)
  Log Kaw used:  -4.490  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.600
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5662
   Biowin2 (Non-Linear Model)     :   0.2699
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4251  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3025  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0152
   Biowin6 (MITI Non-Linear Model):   0.0168
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3977
 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):  6.24E-005 Pa (4.68E-007 mm Hg)
  Log Koa (Koawin est  ): 8.600
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0481 
       Octanol/air (Koa) model:  9.77E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.635 
       Mackay model           :  0.794 
       Octanol/air (Koa) model:  0.00776 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   5.6364 E-12 cm3/molecule-sec
      Half-Life =     1.898 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    22.772 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.714 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.145E+004
      Log Koc:  4.617 

 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 = 2.467 (BCF = 292.9)
       log Kow used: 4.11 (estimated)

 Volatilization from Water:
    Henry LC:  7.91E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1211  hours   (50.44 days)
    Half-Life from Model Lake : 1.334E+004  hours   (555.9 days)

 Removal In Wastewater Treatment:
    Total removal:              35.35  percent
    Total biodegradation:        0.36  percent
    Total sludge adsorption:    34.96  percent
    Total to Air:                0.03  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.479           45.6         1000       
   Water     13.1            900          1000       
   Soil      82.4            1.8e+003     1000       
   Sediment  4.01            8.1e+003     0          
     Persistence Time: 1.48e+003 hr

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