Found 819 results

Search term: MF = 'C_{20}H_{21}ClFN_{3}O_{3}'
ChemSpider 2D Image | N-{2-[(2E)-2-(2-Chloro-6-fluorobenzylidene)hydrazino]-2-oxoethyl}-4-(4-methoxyphenyl)butanamide | C20H21ClFN3O3

N-{2-[(2E)-2-(2-Chloro-6-fluorobenzylidene)hydrazino]-2-oxoethyl}-4-(4-methoxyphenyl)butanamide

  • Molecular FormulaC20H21ClFN3O3
  • Average mass405.850 Da
  • Monoisotopic mass405.125549 Da
  • ChemSpider ID7949975

  • Double-bond stereo - Double-bond stereo

More details:

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

N-{2-[(2E)-2-(2-Chlor-6-fluorbenzyliden)hydrazino]-2-oxoethyl}-4-(4-methoxyphenyl)butanamid [German] [ACD/IUPAC Name]
N-{2-[(2E)-2-(2-Chloro-6-fluorobenzylidene)hydrazino]-2-oxoethyl}-4-(4-methoxyphenyl)butanamide [ACD/IUPAC Name]
N-{2-[(2E)-2-(2-Chloro-6-fluorobenzylidène)hydrazino]-2-oxoéthyl}-4-(4-méthoxyphényl)butanamide [French] [ACD/IUPAC Name]
N-{2-[(2E)-2-(2-Chloro-6-fluorobenzylidene)hydrazino]-2-oxoethyl}-4-(4-methoxyphenyl)butanamide (non-preferred name)
445406-58-6 [RN]
N-({N`-[(1E)-(2-CHLORO-6-FLUOROPHENYL)METHYLIDENE]HYDRAZINECARBONYL}METHYL)-4-(4-METHOXYPHENYL)BUTANAMIDE
N-(2-Chloro-6-fluoro-benzylidene-hydrazinocarbonylmethyl)-4-(4-methoxy-phenyl)-butyramide
N-[2-[(2E)-2-[(2-chloro-6-fluorophenyl)methylidene]hydrazinyl]-2-oxoethyl]-4-(4-methoxyphenyl)butanamide
N-{2-[(2E)-2-(2-chloro-6-fluorobenzylidene)hydrazinyl]-2-oxoethyl}-4-(4-methoxyphenyl)butanamide (non-preferred name)

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

    Density: 1.3±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.569
    Molar Refractivity: 106.2±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 0
    ACD/LogP: 3.79
    ACD/LogD (pH 5.5): 3.62
    ACD/BCF (pH 5.5): 331.15
    ACD/KOC (pH 5.5): 2215.35
    ACD/LogD (pH 7.4): 3.62
    ACD/BCF (pH 7.4): 331.13
    ACD/KOC (pH 7.4): 2215.19
    Polar Surface Area: 80 Å2
    Polarizability: 42.1±0.5 10-24cm3
    Surface Tension: 42.7±7.0 dyne/cm
    Molar Volume: 323.9±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) =  3.67

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  600.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  259.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.91E-013  (Modified Grain method)
    Subcooled liquid VP: 7.02E-011 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):  2.076
       log Kow used: 3.67 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  28.061 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.85E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.913E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.67  (KowWin est)
  Log Kaw used:  -11.121  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.791
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0414
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5016  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.3243  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0091
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7144
 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):  9.36E-009 Pa (7.02E-011 mm Hg)
  Log Koa (Koawin est  ): 14.791
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  321 
       Octanol/air (Koa) model:  152 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  51.3988 E-12 cm3/molecule-sec
      Half-Life =     0.208 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.497 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.551E+005
      Log Koc:  5.407 

 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 = 2.124 (BCF = 133.2)
       log Kow used: 3.67 (estimated)

 Volatilization from Water:
    Henry LC:  1.85E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.376E+009  hours   (2.657E+008 days)
    Half-Life from Model Lake : 6.955E+010  hours   (2.898E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              17.51  percent
    Total biodegradation:        0.22  percent
    Total sludge adsorption:    17.29  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       0.00612         4.99         1000       
   Water     4.79            4.32e+003    1000       
   Soil      94.4            8.64e+003    1000       
   Sediment  0.836           3.89e+004    0          
     Persistence Time: 7.11e+003 hr

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