ChemSpider 2D Image | [5-(3-Nitro-phenyl)-furan-2-ylmethylene]-(3-trifluoromethyl-phenyl)-amine | C18H11F3N2O3

[5-(3-Nitro-phenyl)-furan-2-ylmethylene]-(3-trifluoromethyl-phenyl)-amine

  • Molecular FormulaC18H11F3N2O3
  • Average mass360.287 Da
  • Monoisotopic mass360.072174 Da
  • ChemSpider ID899783

  • Double-bond stereo - Double-bond stereo

More details:

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

(E)-1-[5-(3-Nitrophenyl)-2-furyl]-N-[3-(trifluormethyl)phenyl]methanimin [German] [ACD/IUPAC Name]
(E)-1-[5-(3-Nitrophenyl)-2-furyl]-N-[3-(trifluoromethyl)phenyl]methanimine [ACD/IUPAC Name]
(E)-1-[5-(3-Nitrophényl)-2-furyl]-N-[3-(trifluorométhyl)phényl]méthanimine [French] [ACD/IUPAC Name]
[5-(3-Nitro-phenyl)-furan-2-ylmethylene]-(3-trifluoromethyl-phenyl)-amine
Benzenamine, N-[(1E)-[5-(3-nitrophenyl)-2-furanyl]methylene]-3-(trifluoromethyl)- [ACD/Index Name]
(1E)-1-[5-(3-NITROPHENYL)FURAN-2-YL]-N-[3-(TRIFLUOROMETHYL)PHENYL]METHANIMINE
(E)-N-((5-(3-nitrophenyl)furan-2-yl)methylene)-3-(trifluoromethyl)aniline
331658-69-6 [RN]
N-{[5-(3-nitrophenyl)-2-furyl]methylene}-3-(trifluoromethyl)aniline

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

AG-690/09877052 [DBID]
BAS 00382947 [DBID]
ZINC00725880 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 486.0±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 72.3±3.0 kJ/mol
    Flash Point: 247.7±28.7 °C
    Index of Refraction: 1.573
    Molar Refractivity: 88.1±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 4.38
    ACD/LogD (pH 5.5): 4.86
    ACD/BCF (pH 5.5): 2934.91
    ACD/KOC (pH 5.5): 10560.09
    ACD/LogD (pH 7.4): 4.86
    ACD/BCF (pH 7.4): 2935.65
    ACD/KOC (pH 7.4): 10562.76
    Polar Surface Area: 71 Å2
    Polarizability: 34.9±0.5 10-24cm3
    Surface Tension: 43.0±7.0 dyne/cm
    Molar Volume: 267.4±7.0 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) =  5.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  436.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  175.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3E-008  (Modified Grain method)
    Subcooled liquid VP: 1.08E-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):  0.0935
       log Kow used: 5.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.040133 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.59E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.521E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.12  (KowWin est)
  Log Kaw used:  -4.975  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.095
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2494
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7204  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9451  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4228
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2992
 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):  0.000144 Pa (1.08E-006 mm Hg)
  Log Koa (Koawin est  ): 10.095
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0208 
       Octanol/air (Koa) model:  0.00305 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.429 
       Mackay model           :  0.625 
       Octanol/air (Koa) model:  0.196 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  65.0473 E-12 cm3/molecule-sec
      Half-Life =     0.164 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.973 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.527 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.511E+006
      Log Koc:  6.545 

 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 = 3.239 (BCF = 1734)
       log Kow used: 5.12 (estimated)

 Volatilization from Water:
    Henry LC:  2.59E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       4293  hours   (178.9 days)
    Half-Life from Model Lake : 4.699E+004  hours   (1958 days)

 Removal In Wastewater Treatment:
    Total removal:              81.16  percent
    Total biodegradation:        0.70  percent
    Total sludge adsorption:    80.46  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       0.0259          3.95         1000       
   Water     3.85            4.32e+003    1000       
   Soil      71.8            8.64e+003    1000       
   Sediment  24.3            3.89e+004    0          
     Persistence Time: 6.27e+003 hr

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