ChemSpider 2D Image | 3-Chloro-6-propoxypyridazine | C7H9ClN2O

3-Chloro-6-propoxypyridazine

  • Molecular FormulaC7H9ClN2O
  • Average mass172.612 Da
  • Monoisotopic mass172.040344 Da
  • ChemSpider ID221559

More details:

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

3-Chlor-6-propoxypyridazin [German] [ACD/IUPAC Name]
3-Chloro-6-propoxypyridazine [ACD/IUPAC Name]
3-Chloro-6-propoxypyridazine [French] [ACD/IUPAC Name]
5788-60-3 [RN]
Pyridazine, 3-chloro-6-propoxy- [ACD/Index Name]
3-CHLORO-6-PROPOXYPYRIDAZINE|3-CHLORO-6-PROPOXYPYRIDAZINE
3-CHLORO-6-PROPYLOXYPYRIDAZINE
63906-73-0 [RN]
DS-13051
MFCD08460980

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

NSC75065 [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: 303.9±22.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 52.2±3.0 kJ/mol
    Flash Point: 137.6±22.3 °C
    Index of Refraction: 1.509
    Molar Refractivity: 43.3±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.11
    ACD/LogD (pH 5.5): 1.66
    ACD/BCF (pH 5.5): 10.71
    ACD/KOC (pH 5.5): 190.03
    ACD/LogD (pH 7.4): 1.66
    ACD/BCF (pH 7.4): 10.71
    ACD/KOC (pH 7.4): 190.03
    Polar Surface Area: 35 Å2
    Polarizability: 17.2±0.5 10-24cm3
    Surface Tension: 41.5±3.0 dyne/cm
    Molar Volume: 144.8±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) =  2.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  294.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  82.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00073  (Modified Grain method)
    Subcooled liquid VP: 0.00257 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):  956.6
       log Kow used: 2.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2697.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.28E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.733E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.10  (KowWin est)
  Log Kaw used:  -2.281  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.381
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6149
   Biowin2 (Non-Linear Model)     :   0.6879
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5530  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5105  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5157
   Biowin6 (MITI Non-Linear Model):   0.4414
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3934
 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):  0.343 Pa (0.00257 mm Hg)
  Log Koa (Koawin est  ): 4.381
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.75E-006 
       Octanol/air (Koa) model:  5.9E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000316 
       Mackay model           :  0.0007 
       Octanol/air (Koa) model:  4.72E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  11.1847 E-12 cm3/molecule-sec
      Half-Life =     0.956 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    11.476 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000508 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  70.34
      Log Koc:  1.847 

 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 = 0.919 (BCF = 8.3)
       log Kow used: 2.10 (estimated)

 Volatilization from Water:
    Henry LC:  0.000128 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       7.35  hours
    Half-Life from Model Lake :      190.4  hours   (7.931 days)

 Removal In Wastewater Treatment:
    Total removal:               8.26  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.15  percent
    Total to Air:                6.03  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.78            23           1000       
   Water     28.5            900          1000       
   Soil      68.6            1.8e+003     1000       
   Sediment  0.124           8.1e+003     0          
     Persistence Time: 530 hr

    Click to predict properties on the Chemicalize site


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