ChemSpider 2D Image | N-(2-Chlorophenyl)-4-[(2E)-2-(4-methyl-2-pentanylidene)hydrazino]-4-oxobutanamide | C16H22ClN3O2

N-(2-Chlorophenyl)-4-[(2E)-2-(4-methyl-2-pentanylidene)hydrazino]-4-oxobutanamide

  • Molecular FormulaC16H22ClN3O2
  • Average mass323.818 Da
  • Monoisotopic mass323.140045 Da
  • ChemSpider ID7869250

  • Double-bond stereo - Double-bond stereo

More details:

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

Butanoic acid, 4-[(2-chlorophenyl)amino]-4-oxo-, 2-[(1E)-1,3-dimethylbutylidene]hydrazide [ACD/Index Name]
N-(2-Chlorophenyl)-4-[(2E)-2-(4-methyl-2-pentanylidene)hydrazino]-4-oxobutanamide [ACD/IUPAC Name]
N-(2-Chlorophényl)-4-[(2E)-2-(4-méthyl-2-pentanylidène)hydrazino]-4-oxobutanamide [French] [ACD/IUPAC Name]
N-(2-Chlorophenyl)-4-[(2E)-2-(4-methylpentan-2-ylidene)hydrazino]-4-oxobutanamide
N-(2-Chlorphenyl)-4-[(2E)-2-(4-methyl-2-pentanyliden)hydrazino]-4-oxobutanamid [German] [ACD/IUPAC Name]
356768-30-4 [RN]
butanoic acid, 4-[(2-chlorophenyl)amino]-4-oxo-, (1,3-dimethylbutylidene)hydrazide
butanoic acid, 4-[(2-chlorophenyl)amino]-4-oxo-, [(1E)-1,3-dimethylbutylidene]hydrazide
MFCD03211931
N'-((1E)-2,4-dimethyl-1-azapent-1-enyl)-N-(2-chlorophenyl)butane-1,4-diamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 03218910 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.553
    Molar Refractivity: 88.6±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 2.26
    ACD/LogD (pH 5.5): 3.13
    ACD/BCF (pH 5.5): 140.47
    ACD/KOC (pH 5.5): 1198.55
    ACD/LogD (pH 7.4): 3.13
    ACD/BCF (pH 7.4): 140.69
    ACD/KOC (pH 7.4): 1200.40
    Polar Surface Area: 71 Å2
    Polarizability: 35.1±0.5 10-24cm3
    Surface Tension: 39.4±7.0 dyne/cm
    Molar Volume: 277.1±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) =  3.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  520.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  222.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.52E-011  (Modified Grain method)
    Subcooled liquid VP: 8.37E-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):  21.59
       log Kow used: 3.06 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  41.561 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.61E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.287E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.06  (KowWin est)
  Log Kaw used:  -9.182  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.242
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6211
   Biowin2 (Non-Linear Model)     :   0.2862
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2227  (months      )
   Biowin4 (Primary Survey Model) :   3.4206  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0132
   Biowin6 (MITI Non-Linear Model):   0.0118
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8424
 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):  1.12E-006 Pa (8.37E-009 mm Hg)
  Log Koa (Koawin est  ): 12.242
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.69 
       Octanol/air (Koa) model:  0.429 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.99 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  0.972 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  18.8903 E-12 cm3/molecule-sec
      Half-Life =     0.566 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.795 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.993 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5536
      Log Koc:  3.743 

 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 = 1.658 (BCF = 45.45)
       log Kow used: 3.06 (estimated)

 Volatilization from Water:
    Henry LC:  1.61E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.544E+007  hours   (2.727E+006 days)
    Half-Life from Model Lake : 7.139E+008  hours   (2.975E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               6.23  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.11  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       0.0119          13.6         1000       
   Water     10.6            1.44e+003    1000       
   Soil      89.1            2.88e+003    1000       
   Sediment  0.307           1.3e+004     0          
     Persistence Time: 2.64e+003 hr

    Click to predict properties on the Chemicalize site


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