ChemSpider 2D Image | 4-(2-Quinoxalinyl)benzyl 4-fluorobenzoate | C22H15FN2O2

4-(2-Quinoxalinyl)benzyl 4-fluorobenzoate

  • Molecular FormulaC22H15FN2O2
  • Average mass358.365 Da
  • Monoisotopic mass358.111755 Da
  • ChemSpider ID1249554

More details:

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

4-(2-Chinoxalinyl)benzyl-4-fluorbenzoat [German] [ACD/IUPAC Name]
4-(2-Quinoxalinyl)benzyl 4-fluorobenzoate [ACD/IUPAC Name]
4-Fluorobenzoate de 4-(2-quinoxalinyl)benzyle [French] [ACD/IUPAC Name]
Benzoic acid, 4-fluoro-, [4-(2-quinoxalinyl)phenyl]methyl ester [ACD/Index Name]
(4-quinoxalin-2-ylphenyl)methyl 4-fluorobenzoate
[4-(QUINOXALIN-2-YL)PHENYL]METHYL 4-FLUOROBENZOATE
4-(quinoxalin-2-yl)benzyl 4-fluorobenzoate
4-Fluoro-benzoic acid 4-quinoxalin-2-yl-benzyl ester

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

A3679/0156031 [DBID]
ZINC01443284 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 523.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 79.7±3.0 kJ/mol
Flash Point: 270.3±30.1 °C
Index of Refraction: 1.648
Molar Refractivity: 101.1±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.83
ACD/LogD (pH 5.5): 5.11
ACD/BCF (pH 5.5): 4509.15
ACD/KOC (pH 5.5): 14361.31
ACD/LogD (pH 7.4): 5.11
ACD/BCF (pH 7.4): 4509.17
ACD/KOC (pH 7.4): 14361.36
Polar Surface Area: 52 Å2
Polarizability: 40.1±0.5 10-24cm3
Surface Tension: 54.9±3.0 dyne/cm
Molar Volume: 278.1±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) =  4.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  497.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  211.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.35E-010  (Modified Grain method)
    Subcooled liquid VP: 3.2E-008 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):  0.6206
       log Kow used: 4.62 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.77554 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.33E-011  atm-m3/mole
   Group Method:   6.29E-014  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.545E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.62  (KowWin est)
  Log Kaw used:  -9.265  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.885
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0589
   Biowin2 (Non-Linear Model)     :   0.0002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1405  (months      )
   Biowin4 (Primary Survey Model) :   3.5731  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0582
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2400
 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):  4.27E-006 Pa (3.2E-008 mm Hg)
  Log Koa (Koawin est  ): 13.885
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.703 
       Octanol/air (Koa) model:  18.8 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.962 
       Mackay model           :  0.983 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   9.8853 E-12 cm3/molecule-sec
      Half-Life =     1.082 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    12.984 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.972 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.296E+005
      Log Koc:  5.361 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.690E-001  L/mol-sec
  Kb Half-Life at pH 8:      47.466  days   
  Kb Half-Life at pH 7:       1.300  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.860 (BCF = 724.7)
       log Kow used: 4.62 (estimated)

 Volatilization from Water:
    Henry LC:  1.33E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.334E+007  hours   (3.472E+006 days)
    Half-Life from Model Lake : 9.091E+008  hours   (3.788E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              62.16  percent
    Total biodegradation:        0.57  percent
    Total sludge adsorption:    61.60  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       0.00224         26           1000       
   Water     7.41            1.44e+003    1000       
   Soil      82.9            2.88e+003    1000       
   Sediment  9.65            1.3e+004     0          
     Persistence Time: 3.15e+003 hr

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