ChemSpider 2D Image | 1-{[4-Chloro-3-(trifluoromethyl)phenyl]amino}-1-oxo-2-propanyl 3-methyl-2-furoate | C16H13ClF3NO4

1-{[4-Chloro-3-(trifluoromethyl)phenyl]amino}-1-oxo-2-propanyl 3-methyl-2-furoate

  • Molecular FormulaC16H13ClF3NO4
  • Average mass375.727 Da
  • Monoisotopic mass375.048523 Da
  • ChemSpider ID11739758

More details:

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

1-{[4-Chlor-3-(trifluormethyl)phenyl]amino}-1-oxo-2-propanyl-3-methyl-2-furoat [German] [ACD/IUPAC Name]
1-{[4-Chloro-3-(trifluoromethyl)phenyl]amino}-1-oxo-2-propanyl 3-methyl-2-furoate [ACD/IUPAC Name]
2-Furancarboxylic acid, 3-methyl-, 2-[[4-chloro-3-(trifluoromethyl)phenyl]amino]-1-methyl-2-oxoethyl ester [ACD/Index Name]
3-Méthyl-2-furoate de 1-{[4-chloro-3-(trifluorométhyl)phényl]amino}-1-oxo-2-propanyle [French] [ACD/IUPAC Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 509.4±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.0±3.0 kJ/mol
Flash Point: 261.9±30.1 °C
Index of Refraction: 1.539
Molar Refractivity: 83.5±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 5.03
ACD/LogD (pH 5.5): 4.20
ACD/BCF (pH 5.5): 916.38
ACD/KOC (pH 5.5): 4590.44
ACD/LogD (pH 7.4): 4.20
ACD/BCF (pH 7.4): 916.31
ACD/KOC (pH 7.4): 4590.09
Polar Surface Area: 69 Å2
Polarizability: 33.1±0.5 10-24cm3
Surface Tension: 40.9±3.0 dyne/cm
Molar Volume: 266.2±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) =  4.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  446.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  187.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.23E-008  (Modified Grain method)
    Subcooled liquid VP: 6.16E-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):  0.9377
       log Kow used: 4.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.2915 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.94E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.485E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.29  (KowWin est)
  Log Kaw used:  -8.101  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.391
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3048
   Biowin2 (Non-Linear Model)     :   0.0651
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6604  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.2318  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1553
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0566
 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):  8.21E-005 Pa (6.16E-007 mm Hg)
  Log Koa (Koawin est  ): 12.391
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0365 
       Octanol/air (Koa) model:  0.604 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.569 
       Mackay model           :  0.745 
       Octanol/air (Koa) model:  0.98 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  99.9248 E-12 cm3/molecule-sec
      Half-Life =     0.107 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.284 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.657 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7755
      Log Koc:  3.890 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  7.437E-002  L/mol-sec
  Kb Half-Life at pH 8:     107.865  days   
  Kb Half-Life at pH 7:       2.953  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.603 (BCF = 401)
       log Kow used: 4.29 (estimated)

 Volatilization from Water:
    Henry LC:  1.94E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  5.85E+006  hours   (2.437E+005 days)
    Half-Life from Model Lake : 6.382E+007  hours   (2.659E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              44.73  percent
    Total biodegradation:        0.44  percent
    Total sludge adsorption:    44.29  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       0.000857        2.57         1000       
   Water     3.86            4.32e+003    1000       
   Soil      92.6            8.64e+003    1000       
   Sediment  3.5             3.89e+004    0          
     Persistence Time: 8.14e+003 hr

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