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Search term: MF = 'C_{22}H_{16}F_{3}N_{5}O_{4}'
ChemSpider 2D Image | MFCD00094797 | C22H16F3N5O4

MFCD00094797

  • Molecular FormulaC22H16F3N5O4
  • Average mass471.389 Da
  • Monoisotopic mass471.115448 Da
  • ChemSpider ID7921371

  • Double-bond stereo - Double-bond stereo

More details:

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

1-(4-{[(2E)-2-(3-Nitrobenzyliden)hydrazino]carbonyl}phenyl)-3-[3-(trifluormethyl)phenyl]harnstoff [German] [ACD/IUPAC Name]
1-(4-{[(2E)-2-(3-Nitrobenzylidene)hydrazino]carbonyl}phenyl)-3-[3-(trifluoromethyl)phenyl]urea [ACD/IUPAC Name]
1-(4-{[(2E)-2-(3-Nitrobenzylidène)hydrazino]carbonyl}phényl)-3-[3-(trifluorométhyl)phényl]urée [French] [ACD/IUPAC Name]
Benzoic acid, 4-[[[[3-(trifluoromethyl)phenyl]amino]carbonyl]amino]-, 2-[(1E)-(3-nitrophenyl)methylene]hydrazide [ACD/Index Name]
MFCD00094797
4-(3-(3-(TRIFLUOROMETHYL)PHENYL)UREIDO)BENZOIC (3-NITROBENZYLIDENE)HYDRAZIDE

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.612
Molar Refractivity: 116.0±0.5 cm3
#H bond acceptors: 9
#H bond donors: 3
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.90
ACD/LogD (pH 5.5): 4.42
ACD/BCF (pH 5.5): 1345.62
ACD/KOC (pH 5.5): 6043.40
ACD/LogD (pH 7.4): 4.42
ACD/BCF (pH 7.4): 1345.58
ACD/KOC (pH 7.4): 6043.24
Polar Surface Area: 128 Å2
Polarizability: 46.0±0.5 10-24cm3
Surface Tension: 50.8±7.0 dyne/cm
Molar Volume: 333.6±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) =  4.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  657.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  286.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.79E-015  (Modified Grain method)
    Subcooled liquid VP: 2.2E-012 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):  0.05927
       log Kow used: 4.54 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0007939 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.38E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.920E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.54  (KowWin est)
  Log Kaw used:  -16.860  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.400
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3023
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4749  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7848  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.7369
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4901
 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):  2.93E-010 Pa (2.2E-012 mm Hg)
  Log Koa (Koawin est  ): 21.400
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.02E+004 
       Octanol/air (Koa) model:  6.17E+008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  47.6862 E-12 cm3/molecule-sec
      Half-Life =     0.224 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.692 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.572E+005
      Log Koc:  5.660 

 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 = 2.794 (BCF = 621.8)
       log Kow used: 4.54 (estimated)

 Volatilization from Water:
    Henry LC:  3.38E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.761E+015  hours   (1.567E+014 days)
    Half-Life from Model Lake : 4.103E+016  hours   (1.71E+015 days)

 Removal In Wastewater Treatment:
    Total removal:              58.12  percent
    Total biodegradation:        0.54  percent
    Total sludge adsorption:    57.58  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       4.48e-007       5.38         1000       
   Water     3.53            4.32e+003    1000       
   Soil      90.5            8.64e+003    1000       
   Sediment  5.92            3.89e+004    0          
     Persistence Time: 8.63e+003 hr

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