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Search term: CDSAMNVLRSHLPN (Found by InChIKey (skeleton match))

ChemSpider 2D Image | 4,4,4-Trifluoro-1-(4-nitrophenyl)-1,3-butanedione | C10H6F3NO4

4,4,4-Trifluoro-1-(4-nitrophenyl)-1,3-butanedione

  • Molecular FormulaC10H6F3NO4
  • Average mass261.154 Da
  • Monoisotopic mass261.024902 Da
  • ChemSpider ID9240356

More details:






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

1,3-Butanedione, 4,4,4-trifluoro-1-(4-nitrophenyl)- [ACD/Index Name]
4,4,4-Trifluor-1-(4-nitrophenyl)-1,3-butandion [German] [ACD/IUPAC Name]
4,4,4-Trifluoro-1-(4-nitrophenyl)-1,3-butanedione [ACD/IUPAC Name]
4,4,4-Trifluoro-1-(4-nitrophényl)-1,3-butanedione [French] [ACD/IUPAC Name]
4,4,4-Trifluoro-1-(4-nitrophenyl)butane-1,3-dione
2,2,3,3-Tetrafluorobutane-1,4-diol
35999-53-2 [RN]
4,4,4-trifluoro-1-(4-nitrophenyl)-1,3-butanedione(wxc04299)
425391-02-2 [RN]
C10H6F3NO4
More...

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

Density: 1.5±0.1 g/cm3
Boiling Point: 324.7±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 56.7±3.0 kJ/mol
Flash Point: 150.2±26.5 °C
Index of Refraction: 1.498
Molar Refractivity: 52.6±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.92
ACD/LogD (pH 5.5): 1.69
ACD/BCF (pH 5.5): 6.37
ACD/KOC (pH 5.5): 66.70
ACD/LogD (pH 7.4): 0.36
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 3.16
Polar Surface Area: 80 Å2
Polarizability: 20.8±0.5 10-24cm3
Surface Tension: 41.9±3.0 dyne/cm
Molar Volume: 179.3±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) =  0.84

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  324.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  110.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.56E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000528 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):  1602
       log Kow used: 0.84 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1110.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.05E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.622E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.84  (KowWin est)
  Log Kaw used:  -8.077  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.917
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1886
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8945  (months      )
   Biowin4 (Primary Survey Model) :   3.0437  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1175
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5175
 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):  0.0704 Pa (0.000528 mm Hg)
  Log Koa (Koawin est  ): 8.917
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.26E-005 
       Octanol/air (Koa) model:  0.000203 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00154 
       Mackay model           :  0.0034 
       Octanol/air (Koa) model:  0.016 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.2324 E-12 cm3/molecule-sec
      Half-Life =    46.031 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00247 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  73.12
      Log Koc:  1.864 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.84 (estimated)

 Volatilization from Water:
    Henry LC:  2.05E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.615E+006  hours   (1.923E+005 days)
    Half-Life from Model Lake : 5.035E+007  hours   (2.098E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       0.00224         1.1e+003     1000       
   Water     45              1.44e+003    1000       
   Soil      54.9            2.88e+003    1000       
   Sediment  0.0935          1.3e+004     0          
     Persistence Time: 1.25e+003 hr




                    

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