ChemSpider 2D Image | 4-Chloro-6,8-difluoroquinoline | C9H4ClF2N

4-Chloro-6,8-difluoroquinoline

  • Molecular FormulaC9H4ClF2N
  • Average mass199.585 Da
  • Monoisotopic mass199.000031 Da
  • ChemSpider ID2018168

More details:

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

239463-89-9 [RN]
4-Chlor-6,8-difluorchinolin [German] [ACD/IUPAC Name]
4-Chloro-6,8-difluoroquinoléine [French] [ACD/IUPAC Name]
4-Chloro-6,8-difluoroquinoline [ACD/IUPAC Name]
MFCD00278782 [MDL number]
Quinoline, 4-chloro-6,8-difluoro- [ACD/Index Name]
[239463-89-9] [RN]
4-chloro-6 8-difluoroquinoline
4-Chloro-6,8-difluoro-quinoline
6,8-difluoro-4-chloroquinoline
More...

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

CCRIS 4693 [DBID]
ZINC02565169 [DBID]
  • Miscellaneous

    • Safety:

      26-37-60 Alfa Aesar H59428
      36/37/38 Alfa Aesar H59428
      H315-H319-H335 Alfa Aesar H59428
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar H59428
      Warning Alfa Aesar H59428

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

Density: 1.5±0.1 g/cm3
Boiling Point: 256.9±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 47.4±3.0 kJ/mol
Flash Point: 109.1±25.9 °C
Index of Refraction: 1.602
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: 3.00
ACD/LogD (pH 5.5): 2.92
ACD/BCF (pH 5.5): 97.88
ACD/KOC (pH 5.5): 925.85
ACD/LogD (pH 7.4): 2.92
ACD/BCF (pH 7.4): 97.88
ACD/KOC (pH 7.4): 925.85
Polar Surface Area: 13 Å2
Polarizability: 18.7±0.5 10-24cm3
Surface Tension: 45.1±3.0 dyne/cm
Molar Volume: 137.1±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) =  3.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  260.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  64.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00666  (Modified Grain method)
    Subcooled liquid VP: 0.0157 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):  83.3
       log Kow used: 3.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1696.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.95E-007  atm-m3/mole
   Group Method:   1.04E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.100E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.19  (KowWin est)
  Log Kaw used:  -4.546  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.736
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -1.1499
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7376  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.4214  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1922
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0521
 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):  2.09 Pa (0.0157 mm Hg)
  Log Koa (Koawin est  ): 7.736
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.43E-006 
       Octanol/air (Koa) model:  1.34E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.18E-005 
       Mackay model           :  0.000115 
       Octanol/air (Koa) model:  0.00107 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.2227 E-12 cm3/molecule-sec
      Half-Life =     4.812 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    57.745 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 8.32E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8134
      Log Koc:  3.910 

 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 = 1.755 (BCF = 56.84)
       log Kow used: 3.19 (estimated)

 Volatilization from Water:
    Henry LC:  1.04E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      80.98  hours   (3.374 days)
    Half-Life from Model Lake :       1002  hours   (41.74 days)

 Removal In Wastewater Treatment:
    Total removal:               8.19  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.51  percent
    Total to Air:                0.54  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.627           115          1000       
   Water     8.6             4.32e+003    1000       
   Soil      90.4            8.64e+003    1000       
   Sediment  0.398           3.89e+004    0          
     Persistence Time: 3.67e+003 hr

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