ChemSpider 2D Image | 2-Methyl-N-[3-nitro-5-(2,2,2-trifluoroethoxy)phenyl]-3-furamide | C14H11F3N2O5

2-Methyl-N-[3-nitro-5-(2,2,2-trifluoroethoxy)phenyl]-3-furamide

  • Molecular FormulaC14H11F3N2O5
  • Average mass344.243 Da
  • Monoisotopic mass344.062012 Da
  • ChemSpider ID3438890

More details:

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

2-Methyl-N-[3-nitro-5-(2,2,2-trifluorethoxy)phenyl]-3-furamid [German] [ACD/IUPAC Name]
2-Methyl-N-[3-nitro-5-(2,2,2-trifluoroethoxy)phenyl]-3-furamide [ACD/IUPAC Name]
2-Méthyl-N-[3-nitro-5-(2,2,2-trifluoroéthoxy)phényl]-3-furamide [French] [ACD/IUPAC Name]
3-Furancarboxamide, 2-methyl-N-[3-nitro-5-(2,2,2-trifluoroethoxy)phenyl]- [ACD/Index Name]
(2-methyl(3-furyl))-N-[3-nitro-5-(2,2,2-trifluoroethoxy)phenyl]carboxamide
2-Methyl-furan-3-carboxylic acid [3-nitro-5-(2,2,2-trifluoro-ethoxy)-phenyl]-amide
2-methyl-N-[3-nitro-5-(2,2,2-trifluoroethoxy)phenyl]furan-3-carboxamide
MFCD03071149

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

Density: 1.5±0.1 g/cm3
Boiling Point: 354.5±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 60.0±3.0 kJ/mol
Flash Point: 168.2±27.9 °C
Index of Refraction: 1.559
Molar Refractivity: 76.3±0.3 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.05
ACD/LogD (pH 5.5): 3.34
ACD/BCF (pH 5.5): 204.37
ACD/KOC (pH 5.5): 1568.22
ACD/LogD (pH 7.4): 3.34
ACD/BCF (pH 7.4): 204.36
ACD/KOC (pH 7.4): 1568.15
Polar Surface Area: 97 Å2
Polarizability: 30.2±0.5 10-24cm3
Surface Tension: 45.7±3.0 dyne/cm
Molar Volume: 236.1±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) =  4.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  452.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  190.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.76E-009  (Modified Grain method)
    Subcooled liquid VP: 4.21E-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):  0.7959
       log Kow used: 4.14 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.75261 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.28E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.416E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.14  (KowWin est)
  Log Kaw used:  -9.873  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.013
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1549
   Biowin2 (Non-Linear Model)     :   0.0105
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5687  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1823  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0064
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5908
 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):  5.61E-005 Pa (4.21E-007 mm Hg)
  Log Koa (Koawin est  ): 14.013
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0534 
       Octanol/air (Koa) model:  25.3 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.659 
       Mackay model           :  0.81 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  57.7637 E-12 cm3/molecule-sec
      Half-Life =     0.185 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.222 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.735 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2005
      Log Koc:  3.302 

 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 = 2.488 (BCF = 307.7)
       log Kow used: 4.14 (estimated)

 Volatilization from Water:
    Henry LC:  3.28E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.312E+008  hours   (1.38E+007 days)
    Half-Life from Model Lake : 3.613E+009  hours   (1.505E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              36.84  percent
    Total biodegradation:        0.37  percent
    Total sludge adsorption:    36.46  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       2e-005          4.44         1000       
   Water     3.92            4.32e+003    1000       
   Soil      93.7            8.64e+003    1000       
   Sediment  2.42            3.89e+004    0          
     Persistence Time: 8.23e+003 hr

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