ChemSpider 2D Image | 1-(6-Chloro-3-pyridazinyl)azepane | C10H14ClN3

1-(6-Chloro-3-pyridazinyl)azepane

  • Molecular FormulaC10H14ClN3
  • Average mass211.691 Da
  • Monoisotopic mass211.087631 Da
  • ChemSpider ID4912496

More details:

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

1-(6-Chlor-3-pyridazinyl)azepan [German] [ACD/IUPAC Name]
1-(6-Chloro-3-pyridazinyl)azepane [ACD/IUPAC Name]
1-(6-Chloro-3-pyridazinyl)azépane [French] [ACD/IUPAC Name]
1-(6-chloropyridazin-3-yl)azepane
1-(6-Chloro-pyridazin-3-yl)-azepane
1H-Azepine, 1-(6-chloro-3-pyridazinyl)hexahydro- [ACD/Index Name]
312318-48-2 [RN]
[312318-48-2] [RN]
1-(6-Chloropyridazin-3-yl)-azepane
1H-AZEPINE,1-(6-CHLORO-3-PYRIDAZINYL)HEXAHYDRO-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 01059472 [DBID]
MFCD01460065 [DBID]
MLS000553303 [DBID]
SMR000176428 [DBID]
ZINC00271967 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 399.3±27.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 65.0±3.0 kJ/mol
    Flash Point: 195.3±23.7 °C
    Index of Refraction: 1.551
    Molar Refractivity: 56.8±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 2.51
    ACD/LogD (pH 5.5): 2.41
    ACD/BCF (pH 5.5): 39.60
    ACD/KOC (pH 5.5): 482.24
    ACD/LogD (pH 7.4): 2.41
    ACD/BCF (pH 7.4): 40.23
    ACD/KOC (pH 7.4): 489.91
    Polar Surface Area: 29 Å2
    Polarizability: 22.5±0.5 10-24cm3
    Surface Tension: 48.4±3.0 dyne/cm
    Molar Volume: 177.8±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) =  3.47

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  347.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  122.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.67E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000154 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):  41.34
       log Kow used: 3.47 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10158 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.92E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.125E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.47  (KowWin est)
  Log Kaw used:  -3.923  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.393
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2591
   Biowin2 (Non-Linear Model)     :   0.0143
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2699  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.0890  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1385
   Biowin6 (MITI Non-Linear Model):   0.0481
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5520
 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):  0.0205 Pa (0.000154 mm Hg)
  Log Koa (Koawin est  ): 7.393
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000146 
       Octanol/air (Koa) model:  6.07E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00525 
       Mackay model           :  0.0116 
       Octanol/air (Koa) model:  0.000485 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  32.0676 E-12 cm3/molecule-sec
      Half-Life =     0.334 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.003 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0084 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  190.9
      Log Koc:  2.281 

 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 = 1.973 (BCF = 93.88)
       log Kow used: 3.47 (estimated)

 Volatilization from Water:
    Henry LC:  2.92E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      293.2  hours   (12.22 days)
    Half-Life from Model Lake :       3321  hours   (138.4 days)

 Removal In Wastewater Treatment:
    Total removal:              12.50  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    12.18  percent
    Total to Air:                0.15  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.328           8            1000       
   Water     17.9            900          1000       
   Soil      80.5            1.8e+003     1000       
   Sediment  1.21            8.1e+003     0          
     Persistence Time: 1.06e+003 hr

    Click to predict properties on the Chemicalize site


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