ChemSpider 2D Image | 6-fluoro-2-methyl-4-[(3-nitro-2-pyridyl)oxy]quinoline | C15H10FN3O3

6-fluoro-2-methyl-4-[(3-nitro-2-pyridyl)oxy]quinoline

  • Molecular FormulaC15H10FN3O3
  • Average mass299.257 Da
  • Monoisotopic mass299.070618 Da
  • ChemSpider ID2077221

More details:

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

6-Fluor-2-methyl-4-[(3-nitro-2-pyridinyl)oxy]chinolin [German] [ACD/IUPAC Name]
6-Fluoro-2-méthyl-4-[(3-nitro-2-pyridinyl)oxy]quinoléine [French] [ACD/IUPAC Name]
6-Fluoro-2-methyl-4-[(3-nitro-2-pyridinyl)oxy]quinoline [ACD/IUPAC Name]
6-fluoro-2-methyl-4-[(3-nitro-2-pyridyl)oxy]quinoline
Quinoline, 6-fluoro-2-methyl-4-[(3-nitro-2-pyridinyl)oxy]- [ACD/Index Name]

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

ZINC00167130 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 440.6±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 67.1±3.0 kJ/mol
Flash Point: 220.2±28.7 °C
Index of Refraction: 1.655
Molar Refractivity: 78.1±0.3 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.66
ACD/LogD (pH 5.5): 2.63
ACD/BCF (pH 5.5): 58.48
ACD/KOC (pH 5.5): 636.51
ACD/LogD (pH 7.4): 2.64
ACD/BCF (pH 7.4): 59.71
ACD/KOC (pH 7.4): 649.94
Polar Surface Area: 81 Å2
Polarizability: 31.0±0.5 10-24cm3
Surface Tension: 59.3±3.0 dyne/cm
Molar Volume: 212.9±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) =  2.74

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  429.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  179.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4E-008  (Modified Grain method)
    Subcooled liquid VP: 1.62E-006 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):  23.26
       log Kow used: 2.74 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  29.392 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.13E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.772E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.74  (KowWin est)
  Log Kaw used:  -10.428  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.168
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.4779
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6142  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.3109  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0877
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4013
 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):  0.000216 Pa (1.62E-006 mm Hg)
  Log Koa (Koawin est  ): 13.168
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0139 
       Octanol/air (Koa) model:  3.61 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.334 
       Mackay model           :  0.526 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  16.7426 E-12 cm3/molecule-sec
      Half-Life =     0.639 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.666 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.43 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.991E+004
      Log Koc:  4.954 

 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 = 1.407 (BCF = 25.52)
       log Kow used: 2.74 (estimated)

 Volatilization from Water:
    Henry LC:  9.13E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.109E+009  hours   (4.622E+007 days)
    Half-Life from Model Lake :  1.21E+010  hours   (5.042E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               4.00  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.89  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       3.7e-006        15.3         1000       
   Water     9.05            4.32e+003    1000       
   Soil      90.8            8.64e+003    1000       
   Sediment  0.136           3.89e+004    0          
     Persistence Time: 5.62e+003 hr

Click to predict properties on the Chemicalize site


Advertisement