ChemSpider 2D Image | 3-({[3-(Trifluoromethyl)phenyl]amino}methylene)-2,4-pentanedione | C13H12F3NO2

3-({[3-(Trifluoromethyl)phenyl]amino}methylene)-2,4-pentanedione

  • Molecular FormulaC13H12F3NO2
  • Average mass271.235 Da
  • Monoisotopic mass271.082001 Da
  • ChemSpider ID2032353

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

2,4-Pentanedione, 3-[[[3-(trifluoromethyl)phenyl]amino]methylene]- [ACD/Index Name]
3-({[3-(Trifluormethyl)phenyl]amino}methylen)-2,4-pentandion [German] [ACD/IUPAC Name]
3-({[3-(Trifluoromethyl)phenyl]amino}methylene)-2,4-pentanedione [ACD/IUPAC Name]
3-({[3-(Trifluorométhyl)phényl]amino}méthylène)-2,4-pentanedione [French] [ACD/IUPAC Name]
3-(((3-(trifluoromethyl)phenyl)amino)methylene)pentane-2,4-dione
3-(((3-(trifluoromethyl)phenyl)amino)methylene)pentane-2,4-dione (en)
3-[[3-(trifluoromethyl)anilino]methylidene]pentane-2,4-dione
681473-05-2 [RN]
AC1MBIDS
AGN-PC-0KKHYO
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC04235461 [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: 370.9±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 61.8±3.0 kJ/mol
    Flash Point: 178.1±27.9 °C
    Index of Refraction: 1.514
    Molar Refractivity: 64.0±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 1.93
    ACD/LogD (pH 5.5): 2.38
    ACD/BCF (pH 5.5): 38.14
    ACD/KOC (pH 5.5): 471.59
    ACD/LogD (pH 7.4): 2.38
    ACD/BCF (pH 7.4): 38.14
    ACD/KOC (pH 7.4): 471.59
    Polar Surface Area: 46 Å2
    Polarizability: 25.4±0.5 10-24cm3
    Surface Tension: 34.7±3.0 dyne/cm
    Molar Volume: 212.6±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) =  1.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  325.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  97.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.66E-005  (Modified Grain method)
    Subcooled liquid VP: 0.00049 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):  706.2
       log Kow used: 1.65 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  72.011 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Diketones
       Vinyl/Allyl Ketones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.14E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.882E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.65  (KowWin est)
  Log Kaw used:  -9.332  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.982
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1221
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9069  (months      )
   Biowin4 (Primary Survey Model) :   3.0292  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0750
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8399
 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):  0.0653 Pa (0.00049 mm Hg)
  Log Koa (Koawin est  ): 10.982
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.59E-005 
       Octanol/air (Koa) model:  0.0236 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00166 
       Mackay model           :  0.00366 
       Octanol/air (Koa) model:  0.653 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  48.8928 E-12 cm3/molecule-sec
      Half-Life =     0.219 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.625 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.275750 E-17 cm3/molecule-sec
      Half-Life =     0.898 Days (at 7E11 mol/cm3)
      Half-Life =     21.559 Hrs
   Fraction sorbed to airborne particulates (phi): 0.00266 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  72.5
      Log Koc:  1.860 

 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 = 0.567 (BCF = 3.694)
       log Kow used: 1.65 (estimated)

 Volatilization from Water:
    Henry LC:  1.14E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.458E+007  hours   (3.524E+006 days)
    Half-Life from Model Lake : 9.227E+008  hours   (3.845E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.03  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.93  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       9.78e-005       4.22         1000       
   Water     31.2            1.44e+003    1000       
   Soil      68.7            2.88e+003    1000       
   Sediment  0.0883          1.3e+004     0          
     Persistence Time: 1.59e+003 hr

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