ChemSpider 2D Image | MFCD01951812 | C17H12BrF3N2O3

MFCD01951812

  • Molecular FormulaC17H12BrF3N2O3
  • Average mass429.188 Da
  • Monoisotopic mass427.998322 Da
  • ChemSpider ID4860312
  • Double-bond stereo - Double-bond stereo


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

(2Z)-1-(4-bromophenyl)-4,4,4-trifluoro-1,2,3-butanetrione 2-[(4-methoxyphenyl)hydrazone]
(2Z)-1-(4-Bromophenyl)-4,4,4-trifluoro-2-[(4-methoxyphenyl)hydrazono]-1,3-butanedione [ACD/IUPAC Name]
(2Z)-1-(4-Bromophényl)-4,4,4-trifluoro-2-[(4-méthoxyphényl)hydrazono]-1,3-butanedione [French] [ACD/IUPAC Name]
(2Z)-1-(4-Bromophenyl)-4,4,4-trifluoro-2-[(4-methoxyphenyl)hydrazono]butane-1,3-dione
(2Z)-1-(4-Bromphenyl)-4,4,4-trifluor-2-[(4-methoxyphenyl)hydrazono]-1,3-butandion [German] [ACD/IUPAC Name]
1,2,3-Butanetrione, 1-(4-bromophenyl)-4,4,4-trifluoro-, 2-[2-(4-methoxyphenyl)hydrazone], (2Z)- [ACD/Index Name]
374096-07-8 [RN]
MFCD01951812
1-(4-bromophenyl)-4,4,4-trifluoro-2-[(4-methoxyphenyl)hydrazinylidene]butane-1,3-dione
1-(4-BR-PH)-4,4,4-TRIFLUORO-1,2,3-BUTANETRIONE 2-((4-METHOXYPHENYL)HYDRAZONE)
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC02283627 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 459.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 72.0±3.0 kJ/mol
Flash Point: 231.7±31.5 °C
Index of Refraction: 1.562
Molar Refractivity: 92.5±0.5 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 5.01
ACD/LogD (pH 5.5): 3.23
ACD/BCF (pH 5.5): 89.44
ACD/KOC (pH 5.5): 413.83
ACD/LogD (pH 7.4): 2.39
ACD/BCF (pH 7.4): 13.16
ACD/KOC (pH 7.4): 60.88
Polar Surface Area: 68 Å2
Polarizability: 36.7±0.5 10-24cm3
Surface Tension: 41.1±7.0 dyne/cm
Molar Volume: 285.4±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) =  3.32

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  443.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  178.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.79E-008  (Modified Grain method)
    Subcooled liquid VP: 6.97E-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):  2.944
       log Kow used: 3.32 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  12.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.69E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.434E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.32  (KowWin est)
  Log Kaw used:  -10.161  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.481
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0580
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4987  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8333  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1511
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6127
 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):  9.29E-005 Pa (6.97E-007 mm Hg)
  Log Koa (Koawin est  ): 13.481
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0323 
       Octanol/air (Koa) model:  7.43 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.538 
       Mackay model           :  0.721 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  38.8480 E-12 cm3/molecule-sec
      Half-Life =     0.275 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.304 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.63 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1602
      Log Koc:  3.205 

 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 = 1.856 (BCF = 71.83)
       log Kow used: 3.32 (estimated)

 Volatilization from Water:
    Henry LC:  1.69E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.177E+008  hours   (2.991E+007 days)
    Half-Life from Model Lake :  7.83E+009  hours   (3.262E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               9.54  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:     9.39  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       8.05e-006       6.61         1000       
   Water     5.31            4.32e+003    1000       
   Soil      94.3            8.64e+003    1000       
   Sediment  0.351           3.89e+004    0          
     Persistence Time: 7.27e+003 hr




                    

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