ChemSpider 2D Image | 3-Chloro-6-(octyloxy)pyridazine | C12H19ClN2O

3-Chloro-6-(octyloxy)pyridazine

  • Molecular FormulaC12H19ClN2O
  • Average mass242.745 Da
  • Monoisotopic mass242.118591 Da
  • ChemSpider ID4917903

More details:

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

17321-27-6 [RN]
3-Chlor-6-(octyloxy)pyridazin [German] [ACD/IUPAC Name]
3-Chloro-6-(octyloxy)pyridazine [ACD/IUPAC Name]
3-Chloro-6-(octyloxy)pyridazine [French] [ACD/IUPAC Name]
Pyridazine, 3-chloro-6-(octyloxy)- [ACD/Index Name]
MFCD00831828 [MDL number]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 369.5±22.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 59.2±3.0 kJ/mol
Flash Point: 177.2±22.3 °C
Index of Refraction: 1.496
Molar Refractivity: 66.4±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 4.77
ACD/LogD (pH 5.5): 4.53
ACD/BCF (pH 5.5): 1624.80
ACD/KOC (pH 5.5): 6916.49
ACD/LogD (pH 7.4): 4.53
ACD/BCF (pH 7.4): 1624.84
ACD/KOC (pH 7.4): 6916.65
Polar Surface Area: 35 Å2
Polarizability: 26.3±0.5 10-24cm3
Surface Tension: 38.6±3.0 dyne/cm
Molar Volume: 227.4±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) =  4.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  359.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  118.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.39E-006  (Modified Grain method)
    Subcooled liquid VP: 7.94E-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):  3.321
       log Kow used: 4.56 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.8337 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.26E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.031E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.56  (KowWin est)
  Log Kaw used:  -1.667  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.227
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6899
   Biowin2 (Non-Linear Model)     :   0.8373
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6963  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6784  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5541
   Biowin6 (MITI Non-Linear Model):   0.4719
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2056
 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):  0.0106 Pa (7.94E-005 mm Hg)
  Log Koa (Koawin est  ): 6.227
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000283 
       Octanol/air (Koa) model:  4.14E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0101 
       Mackay model           :  0.0222 
       Octanol/air (Koa) model:  3.31E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  18.7376 E-12 cm3/molecule-sec
      Half-Life =     0.571 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.850 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0161 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1501
      Log Koc:  3.176 

 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 = 1.810 (BCF = 64.54)
       log Kow used: 4.56 (estimated)

 Volatilization from Water:
    Henry LC:  0.000526 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      3.324  hours
    Half-Life from Model Lake :      166.9  hours   (6.954 days)

 Removal In Wastewater Treatment:
    Total removal:              63.88  percent
    Total biodegradation:        0.49  percent
    Total sludge adsorption:    55.80  percent
    Total to Air:                7.59  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.781           13.7         1000       
   Water     9.13            900          1000       
   Soil      82.2            1.8e+003     1000       
   Sediment  7.85            8.1e+003     0          
     Persistence Time: 1.04e+003 hr

Click to predict properties on the Chemicalize site


Advertisement