ChemSpider 2D Image | 5-Nitro-N-[3-(trifluoromethyl)phenyl]-2-furamide | C12H7F3N2O4

5-Nitro-N-[3-(trifluoromethyl)phenyl]-2-furamide

  • Molecular FormulaC12H7F3N2O4
  • Average mass300.190 Da
  • Monoisotopic mass300.035797 Da
  • ChemSpider ID662251

More details:






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

2-Furancarboxamide, 5-nitro-N-[3-(trifluoromethyl)phenyl]- [ACD/Index Name]
5-Nitro-N-[3-(trifluormethyl)phenyl]-2-furamid [German] [ACD/IUPAC Name]
5-Nitro-N-[3-(trifluoromethyl)phenyl]-2-furamide [ACD/IUPAC Name]
5-Nitro-N-[3-(trifluorométhyl)phényl]-2-furamide [French] [ACD/IUPAC Name]
N2-[3-(trifluoromethyl)phenyl]-5-nitro-2-furamide
(5-nitro(2-furyl))-N-[3-(trifluoromethyl)phenyl]carboxamide
5-Nitro-furan-2-carboxylic acid (3-trifluoromethyl-phenyl)-amide
5-nitro-N-[3-(trifluoromethyl)phenyl]furan-2-carboxamide
MFCD00218087

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

BAS 00738211 [DBID]
BIM-0018668.P001 [DBID]
CBMicro_018722 [DBID]
EU-0002382 [DBID]
ZINC00215047 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.5±0.1 g/cm3
Boiling Point: 302.6±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 54.3±3.0 kJ/mol
Flash Point: 136.8±27.9 °C
Index of Refraction: 1.572
Molar Refractivity: 64.7±0.3 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.31
ACD/LogD (pH 5.5): 2.88
ACD/BCF (pH 5.5): 90.45
ACD/KOC (pH 5.5): 874.99
ACD/LogD (pH 7.4): 2.88
ACD/BCF (pH 7.4): 90.44
ACD/KOC (pH 7.4): 874.89
Polar Surface Area: 88 Å2
Polarizability: 25.6±0.5 10-24cm3
Surface Tension: 46.7±3.0 dyne/cm
Molar Volume: 196.5±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) =  2.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  417.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  174.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.92E-008  (Modified Grain method)
    Subcooled liquid VP: 3.12E-006 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):  29.88
       log Kow used: 2.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.8029 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.18E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.179E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.60  (KowWin est)
  Log Kaw used:  -8.767  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.367
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0107
   Biowin2 (Non-Linear Model)     :   0.0012
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7990  (months      )
   Biowin4 (Primary Survey Model) :   3.2373  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1405
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5184
 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):  0.000416 Pa (3.12E-006 mm Hg)
  Log Koa (Koawin est  ): 11.367
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00721 
       Octanol/air (Koa) model:  0.0571 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.207 
       Mackay model           :  0.366 
       Octanol/air (Koa) model:  0.821 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   5.1049 E-12 cm3/molecule-sec
      Half-Life =     2.095 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.143 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.286 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1620
      Log Koc:  3.210 

 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 = 1.304 (BCF = 20.14)
       log Kow used: 2.60 (estimated)

 Volatilization from Water:
    Henry LC:  4.18E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.427E+007  hours   (1.011E+006 days)
    Half-Life from Model Lake : 2.647E+008  hours   (1.103E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               3.41  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.31  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       0.000312        50.3         1000       
   Water     13.6            1.44e+003    1000       
   Soil      86.3            2.88e+003    1000       
   Sediment  0.141           1.3e+004     0          
     Persistence Time: 2.45e+003 hr




                    

Click to predict properties on the Chemicalize site


Feedback Form