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ChemSpider 2D Image | (2E)-(Methoxyimino)[2-({[(E)-{1-[3-(trifluoromethyl)phenyl]ethylidene}amino]oxy}methyl)phenyl]acetic acid | C19H17F3N2O4

(2E)-(Methoxyimino)[2-({[(E)-{1-[3-(trifluoromethyl)phenyl]ethylidene}amino]oxy}methyl)phenyl]acetic acid

  • Molecular FormulaC19H17F3N2O4
  • Average mass394.345 Da
  • Monoisotopic mass394.114044 Da
  • ChemSpider ID19122067

  • Double-bond stereo - Double-bond stereo

More details:

Date of deprecation: 14:59, May 21, 2015
Reason for deprecation: Deprecate record: there are no supporting data sources.

If you believe this record was deprecated in error, please use the Comment on this record button to contact the ChemSpider team.

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  • Chemically impossible structures (eg. incorrect valence atoms)
  • Lack of any linking data sources
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

(2E)-(Methoxyimino)[2-({[(E)-{1-[3-(trifluormethyl)phenyl]ethyliden}amino]oxy}methyl)phenyl]essigsäure [German] [ACD/IUPAC Name]
(2E)-(Methoxyimino)[2-({[(E)-{1-[3-(trifluoromethyl)phenyl]ethylidene}amino]oxy}methyl)phenyl]acetic acid [ACD/IUPAC Name]
Acide (2E)-(méthoxyimino)[2-({[(E)-{1-[3-(trifluorométhyl)phényl]éthylidène}amino]oxy}méthyl)phényl]acétique [French] [ACD/IUPAC Name]
Benzeneacetic acid, α-(methoxyimino)-2-[[[[(1E)-1-[3-(trifluoromethyl)phenyl]ethylidene]amino]oxy]methyl]-, (αE)- [ACD/Index Name]
(2E)-2-methoxyimino-2-[2-[[(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]acetic acid
252913-85-2 [RN]
CGA 321113
MFCD28900279
Trifloxystrobin (free acid)
Trifloxystrobin acid

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 502.4±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 81.2±3.0 kJ/mol
    Flash Point: 257.7±32.9 °C
    Index of Refraction: 1.526
    Molar Refractivity: 95.4±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 4.53
    ACD/LogD (pH 5.5): 1.61
    ACD/BCF (pH 5.5): 2.28
    ACD/KOC (pH 5.5): 11.15
    ACD/LogD (pH 7.4): 0.56
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 80 Å2
    Polarizability: 37.8±0.5 10-24cm3
    Surface Tension: 37.4±7.0 dyne/cm
    Molar Volume: 310.6±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) =  6.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  465.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  183.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.38E-009  (Modified Grain method)
    Subcooled liquid VP: 1.98E-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):  0.03242
       log Kow used: 6.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0013306 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.36E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.010E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.33  (KowWin est)
  Log Kaw used:  -7.862  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.192
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1121
   Biowin2 (Non-Linear Model)     :   0.0005
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1793  (months      )
   Biowin4 (Primary Survey Model) :   3.3900  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2169
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0929
 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):  2.64E-005 Pa (1.98E-007 mm Hg)
  Log Koa (Koawin est  ): 14.192
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.114 
       Octanol/air (Koa) model:  38.2 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.804 
       Mackay model           :  0.901 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.3424 E-12 cm3/molecule-sec
      Half-Life =     1.457 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    17.481 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.852 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.122E+005
      Log Koc:  5.910 

 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 = 1.750 (BCF = 56.23)
       log Kow used: 6.33 (estimated)

 Volatilization from Water:
    Henry LC:  3.36E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.46E+006  hours   (1.442E+005 days)
    Half-Life from Model Lake : 3.775E+007  hours   (1.573E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              93.15  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.37  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       0.00506         35           1000       
   Water     1.8             1.44e+003    1000       
   Soil      46.1            2.88e+003    1000       
   Sediment  52.1            1.3e+004     0          
     Persistence Time: 5.64e+003 hr

    Click to predict properties on the Chemicalize site


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