ChemSpider 2D Image | 1-Fluoroisoquinoline | C9H6FN

1-Fluoroisoquinoline

  • Molecular FormulaC9H6FN
  • Average mass147.149 Da
  • Monoisotopic mass147.048431 Da
  • ChemSpider ID556292

More details:

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

1-Fluorisochinolin [German] [ACD/IUPAC Name]
1-Fluoroisoquinoléine [French] [ACD/IUPAC Name]
1-Fluoroisoquinoline [ACD/IUPAC Name]
394-65-0 [RN]
Isoquinoline, 1-fluoro- [ACD/Index Name]
3,6-difluoro-4-(trifluoromethyl)pyridin-2-amine
Fluoroisoquinoline
MFCD11865307

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

Density: 1.2±0.1 g/cm3
Boiling Point: 266.0±13.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 48.4±3.0 kJ/mol
Flash Point: 114.7±19.8 °C
Index of Refraction: 1.614
Molar Refractivity: 42.2±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.07
ACD/LogD (pH 5.5): 1.91
ACD/BCF (pH 5.5): 16.61
ACD/KOC (pH 5.5): 260.02
ACD/LogD (pH 7.4): 1.91
ACD/BCF (pH 7.4): 16.62
ACD/KOC (pH 7.4): 260.24
Polar Surface Area: 13 Å2
Polarizability: 16.7±0.5 10-24cm3
Surface Tension: 44.4±3.0 dyne/cm
Molar Volume: 121.0±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) =  2.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  236.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  42.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0373  (Modified Grain method)
    Subcooled liquid VP: 0.0544 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):  779.1
       log Kow used: 2.34 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2024.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.03E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.270E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.34  (KowWin est)
  Log Kaw used:  -4.484  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.824
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1325
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4670  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6489  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3410
   Biowin6 (MITI Non-Linear Model):   0.0068
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2635
 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):  7.25 Pa (0.0544 mm Hg)
  Log Koa (Koawin est  ): 6.824
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.14E-007 
       Octanol/air (Koa) model:  1.64E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.49E-005 
       Mackay model           :  3.31E-005 
       Octanol/air (Koa) model:  0.000131 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  10.6473 E-12 cm3/molecule-sec
      Half-Life =     1.005 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    12.055 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.4E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3038
      Log Koc:  3.483 

 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 = 1.104 (BCF = 12.71)
       log Kow used: 2.34 (estimated)

 Volatilization from Water:
    Henry LC:  8.03E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      885.7  hours   (36.9 days)
    Half-Life from Model Lake :       9764  hours   (406.8 days)

 Removal In Wastewater Treatment:
    Total removal:               2.76  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.61  percent
    Total to Air:                0.05  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.868           24.1         1000       
   Water     24.5            900          1000       
   Soil      74.5            1.8e+003     1000       
   Sediment  0.152           8.1e+003     0          
     Persistence Time: 947 hr

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