ChemSpider 2D Image | 1-Chloro-7-fluoroisoquinoline | C9H5ClFN

1-Chloro-7-fluoroisoquinoline

  • Molecular FormulaC9H5ClFN
  • Average mass181.594 Da
  • Monoisotopic mass181.009460 Da
  • ChemSpider ID11268836

More details:

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

1-Chlor-7-fluorisochinolin [German] [ACD/IUPAC Name]
1-Chloro-7-fluoroisoquinoléine [French] [ACD/IUPAC Name]
1-Chloro-7-fluoroisoquinoline [ACD/IUPAC Name]
630422-89-8 [RN]
Isoquinoline, 1-chloro-7-fluoro- [ACD/Index Name]
[630422-89-8] [RN]
1-Chloro-7-fluoro-2-azanaphthalene
1-Chloro-7-fluoroisoquinoline|1-Chloro-7-fluoro-2-azanaphthalene
1-CHLORO-7-FLUOROISOQUINOLINE|1-CHLORO-7-FLUOROISOQUINOLINE
MFCD16883053 [MDL number]
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.4±0.1 g/cm3
    Boiling Point: 295.6±20.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 51.4±3.0 kJ/mol
    Flash Point: 132.6±21.8 °C
    Index of Refraction: 1.626
    Molar Refractivity: 47.1±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 0
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 2.68
    ACD/LogD (pH 5.5): 2.63
    ACD/BCF (pH 5.5): 58.74
    ACD/KOC (pH 5.5): 642.41
    ACD/LogD (pH 7.4): 2.63
    ACD/BCF (pH 7.4): 58.75
    ACD/KOC (pH 7.4): 642.47
    Polar Surface Area: 13 Å2
    Polarizability: 18.7±0.5 10-24cm3
    Surface Tension: 47.1±3.0 dyne/cm
    Molar Volume: 132.9±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) =  2.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  264.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  61.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00581  (Modified Grain method)
    Subcooled liquid VP: 0.0128 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):  152
       log Kow used: 2.99 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  507.82 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.76E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.133E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.99  (KowWin est)
  Log Kaw used:  -2.813  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.803
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3313
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1843  (months      )
   Biowin4 (Primary Survey Model) :   3.4339  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2365
   Biowin6 (MITI Non-Linear Model):   0.0018
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0433
 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):  1.71 Pa (0.0128 mm Hg)
  Log Koa (Koawin est  ): 5.803
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.76E-006 
       Octanol/air (Koa) model:  1.56E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.35E-005 
       Mackay model           :  0.000141 
       Octanol/air (Koa) model:  1.25E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.5048 E-12 cm3/molecule-sec
      Half-Life =     4.270 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    51.242 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000102 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4920
      Log Koc:  3.692 

 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 = 1.600 (BCF = 39.85)
       log Kow used: 2.99 (estimated)

 Volatilization from Water:
    Henry LC:  3.76E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      22.36  hours
    Half-Life from Model Lake :      356.9  hours   (14.87 days)

 Removal In Wastewater Treatment:
    Total removal:               7.46  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.42  percent
    Total to Air:                1.92  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.75            102          1000       
   Water     14.6            1.44e+003    1000       
   Soil      83.3            2.88e+003    1000       
   Sediment  0.358           1.3e+004     0          
     Persistence Time: 1.41e+003 hr

    Click to predict properties on the Chemicalize site


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