ChemSpider 2D Image | Penta-1,4-dien-3-one, 1-amino-1-trifluoromethyl-5-(4-methoxyphenyl)- | C13H12F3NO2

Penta-1,4-dien-3-one, 1-amino-1-trifluoromethyl-5-(4-methoxyphenyl)-

  • Molecular FormulaC13H12F3NO2
  • Average mass271.235 Da
  • Monoisotopic mass271.082001 Da
  • ChemSpider ID725016
  • Double-bond stereo - Double-bond stereo


More details:






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

(1E,4E)-5-Amino-6,6,6-trifluor-1-(4-methoxyphenyl)-1,4-hexadien-3-on [German] [ACD/IUPAC Name]
(1E,4E)-5-Amino-6,6,6-trifluoro-1-(4-methoxyphenyl)-1,4-hexadien-3-one [ACD/IUPAC Name]
(1E,4E)-5-Amino-6,6,6-trifluoro-1-(4-méthoxyphényl)-1,4-hexadién-3-one [French] [ACD/IUPAC Name]
1,4-Hexadien-3-one, 5-amino-6,6,6-trifluoro-1-(4-methoxyphenyl)-, (1E,4E)- [ACD/Index Name]
Penta-1,4-dien-3-one, 1-amino-1-trifluoromethyl-5-(4-methoxyphenyl)-
(1E,4E)-5-amino-6,6,6-trifluoro-1-(4-methoxyphenyl)hexa-1,4-dien-3-one
5-Amino-6,6,6-trifluoro-1-(4-methoxy-phenyl)-hexa-1,4-dien-3-one

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

Density: 1.3±0.1 g/cm3
Boiling Point: 388.3±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 63.7±3.0 kJ/mol
Flash Point: 188.6±27.9 °C
Index of Refraction: 1.534
Molar Refractivity: 66.6±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.92
ACD/LogD (pH 5.5): 3.42
ACD/BCF (pH 5.5): 233.10
ACD/KOC (pH 5.5): 1723.00
ACD/LogD (pH 7.4): 3.42
ACD/BCF (pH 7.4): 233.10
ACD/KOC (pH 7.4): 1723.06
Polar Surface Area: 52 Å2
Polarizability: 26.4±0.5 10-24cm3
Surface Tension: 36.5±3.0 dyne/cm
Molar Volume: 214.5±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) =  1.89

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  328.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  97.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.52E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000434 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):  4484
       log Kow used: 1.89 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  168.97 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.69E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.781E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.89  (KowWin est)
  Log Kaw used:  -8.402  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.292
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3906
   Biowin2 (Non-Linear Model)     :   0.0264
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0306  (months      )
   Biowin4 (Primary Survey Model) :   3.2802  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3554
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1176
 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):  0.0579 Pa (0.000434 mm Hg)
  Log Koa (Koawin est  ): 10.292
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.18E-005 
       Octanol/air (Koa) model:  0.00481 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00187 
       Mackay model           :  0.00413 
       Octanol/air (Koa) model:  0.278 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  54.6560 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  57.3160 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    2.348 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    2.239 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.225000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     2.275000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =    22.452 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =    12.090 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.003 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1998
      Log Koc:  3.301 

 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 = 0.753 (BCF = 5.657)
       log Kow used: 1.89 (estimated)

 Volatilization from Water:
    Henry LC:  9.69E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.951E+006  hours   (4.146E+005 days)
    Half-Life from Model Lake : 1.086E+008  hours   (4.523E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               2.16  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.06  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       0.000736        3.88         1000       
   Water     25.6            1.44e+003    1000       
   Soil      74.3            2.88e+003    1000       
   Sediment  0.0895          1.3e+004     0          
     Persistence Time: 1.79e+003 hr




                    

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