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ChemSpider 2D Image | 4-Fluorobenzyl 4-acetamidobenzoate | C16H14FNO3

4-Fluorobenzyl 4-acetamidobenzoate

  • Molecular FormulaC16H14FNO3
  • Average mass287.286 Da
  • Monoisotopic mass287.095764 Da
  • ChemSpider ID844794

More details:

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

4-Acétamidobenzoate de 4-fluorobenzyle [French] [ACD/IUPAC Name]
4-Fluorbenzyl-4-acetamidobenzoat [German] [ACD/IUPAC Name]
4-Fluorobenzyl 4-acetamidobenzoate [ACD/IUPAC Name]
Benzoic acid, 4-(acetylamino)-, (4-fluorophenyl)methyl ester [ACD/Index Name]
(4-FLUOROPHENYL)METHYL 4-ACETAMIDOBENZOATE
4-fluorobenzyl 4-(acetylamino)benzoate

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

ZINC00616124 [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: 489.2±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.6±3.0 kJ/mol
Flash Point: 249.7±24.6 °C
Index of Refraction: 1.597
Molar Refractivity: 76.8±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.62
ACD/LogD (pH 5.5): 3.06
ACD/BCF (pH 5.5): 125.32
ACD/KOC (pH 5.5): 1105.04
ACD/LogD (pH 7.4): 3.06
ACD/BCF (pH 7.4): 125.32
ACD/KOC (pH 7.4): 1105.04
Polar Surface Area: 55 Å2
Polarizability: 30.4±0.5 10-24cm3
Surface Tension: 48.7±3.0 dyne/cm
Molar Volume: 225.3±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) =  3.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  436.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  179.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.58E-008  (Modified Grain method)
    Subcooled liquid VP: 1.04E-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):  24.96
       log Kow used: 3.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  75.549 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.75E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.907E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.24  (KowWin est)
  Log Kaw used:  -9.814  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.054
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1851
   Biowin2 (Non-Linear Model)     :   0.0079
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2434  (months      )
   Biowin4 (Primary Survey Model) :   3.8811  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3556
   Biowin6 (MITI Non-Linear Model):   0.0038
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4103
 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):  0.000139 Pa (1.04E-006 mm Hg)
  Log Koa (Koawin est  ): 13.054
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0216 
       Octanol/air (Koa) model:  2.78 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.439 
       Mackay model           :  0.634 
       Octanol/air (Koa) model:  0.996 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   8.5859 E-12 cm3/molecule-sec
      Half-Life =     1.246 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    14.949 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.536 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1163
      Log Koc:  3.066 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.264E-001  L/mol-sec
  Kb Half-Life at pH 8:      63.443  days   
  Kb Half-Life at pH 7:       1.737  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.794 (BCF = 62.17)
       log Kow used: 3.24 (estimated)

 Volatilization from Water:
    Henry LC:  3.75E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.646E+008  hours   (1.103E+007 days)
    Half-Life from Model Lake : 2.887E+009  hours   (1.203E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               8.33  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.19  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       3.77e-005       29.9         1000       
   Water     9.8             1.44e+003    1000       
   Soil      89.8            2.88e+003    1000       
   Sediment  0.439           1.3e+004     0          
     Persistence Time: 2.77e+003 hr

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