ChemSpider 2D Image | N-(3,4-Dichlorophenyl)-2-oxo-2-{2-[(2Z)-5,5,5-trifluoro-4-oxo-2-penten-2-yl]hydrazino}acetamide | C13H10Cl2F3N3O3

N-(3,4-Dichlorophenyl)-2-oxo-2-{2-[(2Z)-5,5,5-trifluoro-4-oxo-2-penten-2-yl]hydrazino}acetamide

  • Molecular FormulaC13H10Cl2F3N3O3
  • Average mass384.138 Da
  • Monoisotopic mass383.005127 Da
  • ChemSpider ID5662462

  • Double-bond stereo - Double-bond stereo

More details:

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

Acetic acid, 2-[(3,4-dichlorophenyl)amino]-2-oxo-, 2-[(1Z)-4,4,4-trifluoro-1-methyl-3-oxo-1-buten-1-yl]hydrazide [ACD/Index Name]
N-(3,4-Dichlorophenyl)-2-oxo-2-{2-[(2Z)-5,5,5-trifluoro-4-oxo-2-penten-2-yl]hydrazino}acetamide [ACD/IUPAC Name]
N-(3,4-Dichlorophényl)-2-oxo-2-{2-[(2Z)-5,5,5-trifluoro-4-oxo-2-pentén-2-yl]hydrazino}acétamide [French] [ACD/IUPAC Name]
N-(3,4-Dichlorophenyl)-2-oxo-2-{2-[(2Z)-5,5,5-trifluoro-4-oxopent-2-en-2-yl]hydrazino}acetamide
N-(3,4-Dichlorphenyl)-2-oxo-2-{2-[(2Z)-5,5,5-trifluor-4-oxo-2-penten-2-yl]hydrazino}acetamid [German] [ACD/IUPAC Name]
767300-74-3 [RN]
N-(3,4-dichlorophenyl)-2-oxo-2-[2-[(Z)-5,5,5-trifluoro-4-oxopent-2-en-2-yl]hydrazinyl]acetamide
N-(3,4-Dichloro-phenyl)-2-oxo-2-[N'-(4,4,4-trifluoro-1-methyl-3-oxo-but-1-enyl)-hydrazino]-acetamide
N-(3,4-dichlorophenyl)-2-oxo-2-{2-[(2Z)-5,5,5-trifluoro-4-oxopent-2-en-2-yl]hydrazinyl}acetamide

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

ZINC04725127 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.560
    Molar Refractivity: 81.1±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 3
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 4.95
    ACD/LogD (pH 5.5): 3.12
    ACD/BCF (pH 5.5): 138.53
    ACD/KOC (pH 5.5): 1187.18
    ACD/LogD (pH 7.4): 3.12
    ACD/BCF (pH 7.4): 137.40
    ACD/KOC (pH 7.4): 1177.52
    Polar Surface Area: 87 Å2
    Polarizability: 32.1±0.5 10-24cm3
    Surface Tension: 46.6±3.0 dyne/cm
    Molar Volume: 250.6±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) =  1.67

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  534.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  228.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.42E-011  (Modified Grain method)
    Subcooled liquid VP: 3.71E-009 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):  145
       log Kow used: 1.67 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  66978 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.05E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.436E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.67  (KowWin est)
  Log Kaw used:  -13.781  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.451
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1036
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3474  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8716  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4636
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3676
 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):  4.95E-007 Pa (3.71E-009 mm Hg)
  Log Koa (Koawin est  ): 15.451
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.06 
       Octanol/air (Koa) model:  693 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.995 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  55.8235 E-12 cm3/molecule-sec
      Half-Life =     0.192 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.299 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 Hrs
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  84.03
      Log Koc:  1.924 

 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 = 0.583 (BCF = 3.826)
       log Kow used: 1.67 (estimated)

 Volatilization from Water:
    Henry LC:  4.05E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.833E+012  hours   (1.181E+011 days)
    Half-Life from Model Lake : 3.091E+013  hours   (1.288E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               2.03  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.94  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       8.67e-007       3.86         1000       
   Water     32.7            4.32e+003    1000       
   Soil      67.2            8.64e+003    1000       
   Sediment  0.0959          3.89e+004    0          
     Persistence Time: 2.3e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement