ChemSpider 2D Image | N-Cyclopropyl-2-[(2E)-2-(2,4-dichlorobenzylidene)hydrazino]-2-oxoacetamide | C12H11Cl2N3O2

N-Cyclopropyl-2-[(2E)-2-(2,4-dichlorobenzylidene)hydrazino]-2-oxoacetamide

  • Molecular FormulaC12H11Cl2N3O2
  • Average mass300.141 Da
  • Monoisotopic mass299.022827 Da
  • ChemSpider ID7874191

  • Double-bond stereo - Double-bond stereo

More details:

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

Acetic acid, 2-(cyclopropylamino)-2-oxo-, 2-[(1E)-(2,4-dichlorophenyl)methylene]hydrazide [ACD/Index Name]
N-Cyclopropyl-2-[(2E)-2-(2,4-dichlorbenzyliden)hydrazino]-2-oxoacetamid [German] [ACD/IUPAC Name]
N-Cyclopropyl-2-[(2E)-2-(2,4-dichlorobenzylidene)hydrazino]-2-oxoacetamide [ACD/IUPAC Name]
N-Cyclopropyl-2-[(2E)-2-(2,4-dichlorobenzylidène)hydrazino]-2-oxoacétamide [French] [ACD/IUPAC Name]
337476-24-1 [RN]
N-[(1E)-2-(2,4-dichlorophenyl)-1-azavinyl]-N'-cyclopropylethane-1,2-diamide
N-cyclopropyl-2-[(2E)-2-(2,4-dichlorobenzylidene)hydrazinyl]-2-oxoacetamide
N-Cyclopropyl-2-[N'-(2,4-dichloro-benzylidene)-hydrazino]-2-oxo-acetamide
N-cyclopropyl-N'-[(E)-(2,4-dichlorophenyl)methylideneamino]oxamide

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

A1550/0067496 [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: 1.665
    Molar Refractivity: 72.8±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.62
    ACD/LogD (pH 5.5): 2.28
    ACD/BCF (pH 5.5): 31.65
    ACD/KOC (pH 5.5): 412.64
    ACD/LogD (pH 7.4): 2.28
    ACD/BCF (pH 7.4): 31.51
    ACD/KOC (pH 7.4): 410.79
    Polar Surface Area: 71 Å2
    Polarizability: 28.9±0.5 10-24cm3
    Surface Tension: 55.9±7.0 dyne/cm
    Molar Volume: 196.1±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) =  2.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  504.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  214.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.98E-010  (Modified Grain method)
    Subcooled liquid VP: 2.08E-008 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):  180
       log Kow used: 2.15 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  15522 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.22E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.344E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.15  (KowWin est)
  Log Kaw used:  -9.881  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.031
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4500
   Biowin2 (Non-Linear Model)     :   0.0696
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0685  (months      )
   Biowin4 (Primary Survey Model) :   3.2894  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0250
   Biowin6 (MITI Non-Linear Model):   0.0088
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9901
 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):  2.77E-006 Pa (2.08E-008 mm Hg)
  Log Koa (Koawin est  ): 12.031
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.08 
       Octanol/air (Koa) model:  0.264 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.975 
       Mackay model           :  0.989 
       Octanol/air (Koa) model:  0.955 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  14.3983 E-12 cm3/molecule-sec
      Half-Life =     0.743 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.914 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.982 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  165.2
      Log Koc:  2.218 

 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 = 0.953 (BCF = 8.969)
       log Kow used: 2.15 (estimated)

 Volatilization from Water:
    Henry LC:  3.22E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.15E+008  hours   (1.313E+007 days)
    Half-Life from Model Lake : 3.436E+009  hours   (1.432E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               2.41  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.31  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       0.00131         17.8         1000       
   Water     20.1            1.44e+003    1000       
   Soil      79.8            2.88e+003    1000       
   Sediment  0.0966          1.3e+004     0          
     Persistence Time: 2.04e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement