ChemSpider 2D Image | 2-(2-Chloro-4-formylphenoxy)-N-(4-fluorophenyl)acetamide | C15H11ClFNO3

2-(2-Chloro-4-formylphenoxy)-N-(4-fluorophenyl)acetamide

  • Molecular FormulaC15H11ClFNO3
  • Average mass307.704 Da
  • Monoisotopic mass307.041138 Da
  • ChemSpider ID771436

More details:

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

2-(2-Chlor-4-formylphenoxy)-N-(4-fluorphenyl)acetamid [German] [ACD/IUPAC Name]
2-(2-Chloro-4-formylphenoxy)-N-(4-fluorophenyl)acetamide [ACD/IUPAC Name]
2-(2-Chloro-4-formylphénoxy)-N-(4-fluorophényl)acétamide [French] [ACD/IUPAC Name]
Acetamide, 2-(2-chloro-4-formylphenoxy)-N-(4-fluorophenyl)- [ACD/Index Name]
2-(2-Chloro-4-formyl-phenoxy)-N-(4-fluoro-phenyl)-acetamide
864714-33-0 [RN]
VS-08472

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

ZINC00454369 [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: 535.3±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 81.2±3.0 kJ/mol
    Flash Point: 277.5±30.1 °C
    Index of Refraction: 1.636
    Molar Refractivity: 78.4±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.25
    ACD/LogD (pH 5.5): 2.97
    ACD/BCF (pH 5.5): 106.03
    ACD/KOC (pH 5.5): 980.42
    ACD/LogD (pH 7.4): 2.97
    ACD/BCF (pH 7.4): 106.03
    ACD/KOC (pH 7.4): 980.41
    Polar Surface Area: 55 Å2
    Polarizability: 31.1±0.5 10-24cm3
    Surface Tension: 53.3±3.0 dyne/cm
    Molar Volume: 218.7±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) =  3.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  459.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  193.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.93E-009  (Modified Grain method)
    Subcooled liquid VP: 2.9E-007 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):  14.07
       log Kow used: 3.39 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  48.871 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.08E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.419E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.39  (KowWin est)
  Log Kaw used:  -10.778  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.168
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2353
   Biowin2 (Non-Linear Model)     :   0.1433
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8156  (months      )
   Biowin4 (Primary Survey Model) :   3.7311  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6604
   Biowin6 (MITI Non-Linear Model):   0.0128
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4755
 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):  3.87E-005 Pa (2.9E-007 mm Hg)
  Log Koa (Koawin est  ): 14.168
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0776 
       Octanol/air (Koa) model:  36.1 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.737 
       Mackay model           :  0.861 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  27.4096 E-12 cm3/molecule-sec
      Half-Life =     0.390 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.683 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.799 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  356.2
      Log Koc:  2.552 

 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 = 1.911 (BCF = 81.43)
       log Kow used: 3.39 (estimated)

 Volatilization from Water:
    Henry LC:  4.08E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.517E+009  hours   (1.049E+008 days)
    Half-Life from Model Lake : 2.746E+010  hours   (1.144E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              10.76  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    10.60  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       9.79e-006       9.36         1000       
   Water     9.42            1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  0.614           1.3e+004     0          
     Persistence Time: 2.81e+003 hr

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