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Search term: KIAPWMKFHIKQOZ (Found by InChIKey (skeleton match))

ChemSpider 2D Image | Exo1 | C15H12FNO3

Exo1

  • Molecular FormulaC15H12FNO3
  • Average mass273.259 Da
  • Monoisotopic mass273.080109 Da
  • ChemSpider ID274642

More details:






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

2-(4-Fluorobenzoylamino)benzoic acid methyl ester
2-(4-Fluorobenzoylamino)methylbenzoate
2-[(4-Fluorobenzoyl)amino]benzoate de méthyle [French] [ACD/IUPAC Name]
2-[[(4-fluorophenyl)-oxomethyl]amino]benzoic acid methyl ester
461681-88-9 [RN]
75541-83-2 [RN]
Benzoic acid, 2-[(4-fluorobenzoyl)amino]-, methyl ester [ACD/Index Name]
Exo 1
Exo1
Methyl 2-[(4-fluorobenzoyl)amino]benzoate [ACD/IUPAC Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CBDivE_001626 [DBID]
E8280_SIGMA [DBID]
EU-0002175 [DBID]
NCGC00025310-01 [DBID]
NSC214045 [DBID]
Tocris-1850 [DBID]
ZINC00189403 [DBID]
  • Experimental Physico-chemical Properties
    • Experimental Solubility:

      Soluble to 25 mM in ethanol and to 100 mM in DMSO Tocris Bioscience 1850
      Soluble to 25 mM in ethanol with gentle warming and to 100 mM in DMSO Tocris Bioscience 1850
  • Miscellaneous
    • Bio Activity:

      Cell Biology Tocris Bioscience 1850
      Inhibits Golgi-ER traffic; blocks exocytosis Tocris Bioscience 1850
      Reversible inhibitor of vesicular trafficking between endoplasmic reticulum and Golgi apparatus. Modifies Golgi ADP-ribosylation factor (ARF)1 GTPase activity and inhibits exocytosis (IC50 ~ 20 mM). H as similar, but not identical, action to brefeldin A (Cat. No. 1231). Tocris Bioscience 1850
      Reversible inhibitor of vesicular trafficking between endoplasmic reticulum and Golgi apparatus. Modifies Golgi ADP-ribosylation factor (ARF)1 GTPase activity and inhibits exocytosis (IC50 ~ 20 mM). Has similar, but not identical, action to brefeldin A (Cat. No. 1231). Tocris Bioscience 1850
      Signal Transduction Tocris Bioscience 1850
      Translocation, Exocytosis & Endocytosis Tocris Bioscience 1850

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

Density: 1.3±0.1 g/cm3
Boiling Point: 333.9±27.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 57.7±3.0 kJ/mol
Flash Point: 155.8±23.7 °C
Index of Refraction: 1.606
Molar Refractivity: 72.6±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.94
ACD/LogD (pH 5.5): 3.49
ACD/BCF (pH 5.5): 263.00
ACD/KOC (pH 5.5): 1878.51
ACD/LogD (pH 7.4): 3.49
ACD/BCF (pH 7.4): 263.00
ACD/KOC (pH 7.4): 1878.50
Polar Surface Area: 55 Å2
Polarizability: 28.8±0.5 10-24cm3
Surface Tension: 49.8±3.0 dyne/cm
Molar Volume: 210.4±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) =  3.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  425.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  171.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.11E-008  (Modified Grain method)
    Subcooled liquid VP: 2.01E-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):  17.07
       log Kow used: 3.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  69.423 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.19E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.287E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.53  (KowWin est)
  Log Kaw used:  -9.425  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.955
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1918
   Biowin2 (Non-Linear Model)     :   0.0096
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2743  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.9013  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4531
   Biowin6 (MITI Non-Linear Model):   0.0064
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4030
 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):  0.000268 Pa (2.01E-006 mm Hg)
  Log Koa (Koawin est  ): 12.955
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0112 
       Octanol/air (Koa) model:  2.21 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.288 
       Mackay model           :  0.472 
       Octanol/air (Koa) model:  0.994 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   6.4332 E-12 cm3/molecule-sec
      Half-Life =     1.663 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    19.951 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.38 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  281.3
      Log Koc:  2.449 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.998E-002  L/mol-sec
  Kb Half-Life at pH 8:     200.670  days   
  Kb Half-Life at pH 7:       5.494  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.015 (BCF = 103.5)
       log Kow used: 3.53 (estimated)

 Volatilization from Water:
    Henry LC:  9.19E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.053E+008  hours   (4.388E+006 days)
    Half-Life from Model Lake : 1.149E+009  hours   (4.787E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              13.73  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    13.54  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       0.000103        39.9         1000       
   Water     11.6            900          1000       
   Soil      87.5            1.8e+003     1000       
   Sediment  0.899           8.1e+003     0          
     Persistence Time: 1.84e+003 hr




                    

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