ChemSpider 2D Image | 2-[(2,5-Difluorophenyl)amino]-2-oxoethyl 5-(4-acetylphenyl)-2-furoate | C21H15F2NO5

2-[(2,5-Difluorophenyl)amino]-2-oxoethyl 5-(4-acetylphenyl)-2-furoate

  • Molecular FormulaC21H15F2NO5
  • Average mass399.344 Da
  • Monoisotopic mass399.091827 Da
  • ChemSpider ID6039053

More details:

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

2-[(2,5-Difluorophenyl)amino]-2-oxoethyl 5-(4-acetylphenyl)-2-furoate [ACD/IUPAC Name]
2-[(2,5-Difluorphenyl)amino]-2-oxoethyl-5-(4-acetylphenyl)-2-furoat [German] [ACD/IUPAC Name]
2-Furancarboxylic acid, 5-(4-acetylphenyl)-, 2-[(2,5-difluorophenyl)amino]-2-oxoethyl ester [ACD/Index Name]
5-(4-Acétylphényl)-2-furoate de 2-[(2,5-difluorophényl)amino]-2-oxoéthyle [French] [ACD/IUPAC Name]

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

ZINC05539777 [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: 621.8±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 92.1±3.0 kJ/mol
Flash Point: 329.9±31.5 °C
Index of Refraction: 1.590
Molar Refractivity: 98.8±0.3 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.74
ACD/LogD (pH 5.5): 3.75
ACD/BCF (pH 5.5): 414.57
ACD/KOC (pH 5.5): 2601.81
ACD/LogD (pH 7.4): 3.75
ACD/BCF (pH 7.4): 414.34
ACD/KOC (pH 7.4): 2600.42
Polar Surface Area: 86 Å2
Polarizability: 39.2±0.5 10-24cm3
Surface Tension: 49.8±3.0 dyne/cm
Molar Volume: 292.8±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) =  3.00

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  546.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  234.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.96E-012  (Modified Grain method)
    Subcooled liquid VP: 1.79E-009 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):  8.484
       log Kow used: 3.00 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  37.631 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.91E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.169E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.00  (KowWin est)
  Log Kaw used:  -12.796  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.796
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.6714
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5663  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.7107  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2707
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8643
 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):  2.39E-007 Pa (1.79E-009 mm Hg)
  Log Koa (Koawin est  ): 15.796
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  12.6 
       Octanol/air (Koa) model:  1.53E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  32.3049 E-12 cm3/molecule-sec
      Half-Life =     0.331 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.973 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6790
      Log Koc:  3.832 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.432E-001  L/mol-sec
  Kb Half-Life at pH 8:      32.982  days   
  Kb Half-Life at pH 7:     329.824  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.770 (BCF = 5.882)
       log Kow used: 3.00 (estimated)

 Volatilization from Water:
    Henry LC:  3.91E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.992E+011  hours   (1.247E+010 days)
    Half-Life from Model Lake : 3.264E+012  hours   (1.36E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               5.69  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.57  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       6.33e-006       7.95         1000       
   Water     6.84            4.32e+003    1000       
   Soil      93              8.64e+003    1000       
   Sediment  0.193           3.89e+004    0          
     Persistence Time: 6.49e+003 hr

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