ChemSpider 2D Image | N-[4-Acetyl-5-methyl-2-oxo-3-(trifluoromethyl)-2,3-dihydro-3-furanyl]-4-chlorobenzamide | C15H11ClF3NO4

N-[4-Acetyl-5-methyl-2-oxo-3-(trifluoromethyl)-2,3-dihydro-3-furanyl]-4-chlorobenzamide

  • Molecular FormulaC15H11ClF3NO4
  • Average mass361.700 Da
  • Monoisotopic mass361.032867 Da
  • ChemSpider ID3548282

More details:

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

Benzamide, N-[4-acetyl-2,3-dihydro-5-methyl-2-oxo-3-(trifluoromethyl)-3-furanyl]-4-chloro- [ACD/Index Name]
N-[4-Acetyl-5-methyl-2-oxo-3-(trifluormethyl)-2,3-dihydro-3-furanyl]-4-chlorbenzamid [German] [ACD/IUPAC Name]
N-[4-Acetyl-5-methyl-2-oxo-3-(trifluoromethyl)-2,3-dihydro-3-furanyl]-4-chlorobenzamide [ACD/IUPAC Name]
N-[4-Acétyl-5-méthyl-2-oxo-3-(trifluorométhyl)-2,3-dihydro-3-furanyl]-4-chlorobenzamide [French] [ACD/IUPAC Name]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 548.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 82.8±3.0 kJ/mol
Flash Point: 285.4±30.1 °C
Index of Refraction: 1.543
Molar Refractivity: 76.8±0.4 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 5.47
ACD/LogD (pH 5.5): 3.13
ACD/BCF (pH 5.5): 139.60
ACD/KOC (pH 5.5): 1190.74
ACD/LogD (pH 7.4): 2.90
ACD/BCF (pH 7.4): 82.77
ACD/KOC (pH 7.4): 705.99
Polar Surface Area: 72 Å2
Polarizability: 30.4±0.5 10-24cm3
Surface Tension: 46.4±5.0 dyne/cm
Molar Volume: 243.7±5.0 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) =  1.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  486.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  206.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.1E-010  (Modified Grain method)
    Subcooled liquid VP: 5.92E-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):  586.9
       log Kow used: 1.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  28.109 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters
       Vinyl/Allyl Ketones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.11E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.758E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.12  (KowWin est)
  Log Kaw used:  -9.775  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.895
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0797
   Biowin2 (Non-Linear Model)     :   0.0054
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5317  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1449  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3838
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2292
 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):  7.89E-006 Pa (5.92E-008 mm Hg)
  Log Koa (Koawin est  ): 10.895
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.38 
       Octanol/air (Koa) model:  0.0193 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.932 
       Mackay model           :  0.968 
       Octanol/air (Koa) model:  0.607 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 100.4884 E-12 cm3/molecule-sec
      Half-Life =     0.106 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.277 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     3.071250 E-17 cm3/molecule-sec
      Half-Life =     0.373 Days (at 7E11 mol/cm3)
      Half-Life =      8.955 Hrs
   Fraction sorbed to airborne particulates (phi): 0.95 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  391.7
      Log Koc:  2.593 

 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 = 0.159 (BCF = 1.442)
       log Kow used: 1.12 (estimated)

 Volatilization from Water:
    Henry LC:  4.11E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.709E+008  hours   (1.129E+007 days)
    Half-Life from Model Lake : 2.956E+009  hours   (1.231E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.90  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.81  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       0.000677        1.99         1000       
   Water     45.4            4.32e+003    1000       
   Soil      54.5            8.64e+003    1000       
   Sediment  0.102           3.89e+004    0          
     Persistence Time: 1.75e+003 hr

Click to predict properties on the Chemicalize site


Advertisement