ChemSpider 2D Image | 2-(4-Chloro-2-methylphenoxy)-N'-{(E)-[4-(dimethylamino)phenyl]methylene}acetohydrazide | C18H20ClN3O2

2-(4-Chloro-2-methylphenoxy)-N'-{(E)-[4-(dimethylamino)phenyl]methylene}acetohydrazide

  • Molecular FormulaC18H20ClN3O2
  • Average mass345.823 Da
  • Monoisotopic mass345.124420 Da
  • ChemSpider ID7834956
  • Double-bond stereo - Double-bond stereo


More details:






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

2-(4-Chlor-2-methylphenoxy)-N'-{(E)-[4-(dimethylamino)phenyl]methylen}acetohydrazid [German] [ACD/IUPAC Name]
2-(4-Chloro-2-methylphenoxy)-N'-{(E)-[4-(dimethylamino)phenyl]methylene}acetohydrazide [ACD/IUPAC Name]
2-(4-Chloro-2-méthylphénoxy)-N'-{(E)-[4-(diméthylamino)phényl]méthylène}acétohydrazide [French] [ACD/IUPAC Name]
Acetic acid, 2-(4-chloro-2-methylphenoxy)-, 2-[(1E)-[4-(dimethylamino)phenyl]methylene]hydrazide [ACD/Index Name]
(4-Chloro-2-methyl-phenoxy)-acetic acid (4-dimethylamino-benzylidene)-hydrazide
2-(4-chloro-2-methylphenoxy)-N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]acetamide
2-(4-CHLORO-2-METHYLPHENOXY)-N`-[(1E)-[4-(DIMETHYLAMINO)PHENYL]METHYLIDENE]ACETOHYDRAZIDE
2-(4-chloro-2-methylphenoxy)-N'-{(1E)-[4-(dimethylamino)phenyl]methylene}acetohydrazide
2-(4-chloro-2-methylphenoxy)-N'-{(E)-[4-(dimethylamino)phenyl]methylidene}acetohydrazide
305346-75-2 [RN]
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    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: 1.567
    Molar Refractivity: 96.8±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 4.91
    ACD/LogD (pH 5.5): 3.94
    ACD/BCF (pH 5.5): 579.06
    ACD/KOC (pH 5.5): 3298.34
    ACD/LogD (pH 7.4): 3.94
    ACD/BCF (pH 7.4): 583.08
    ACD/KOC (pH 7.4): 3321.24
    Polar Surface Area: 54 Å2
    Polarizability: 38.4±0.5 10-24cm3
    Surface Tension: 40.0±7.0 dyne/cm
    Molar Volume: 296.0±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) =  3.98
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  495.32  (Adapted Stein & Brown method)
        Melting Pt (deg C):  210.41  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  3.87E-010  (Modified Grain method)
        Subcooled liquid VP: 3.6E-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):  2.624
           log Kow used: 3.98 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  38.552 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Hydrazines
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   9.62E-013  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  6.711E-011 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  3.98  (KowWin est)
      Log Kaw used:  -10.405  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  14.385
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.3818
       Biowin2 (Non-Linear Model)     :   0.0351
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   1.8406  (months      )
       Biowin4 (Primary Survey Model) :   2.9040  (weeks       )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :  -0.0607
       Biowin6 (MITI Non-Linear Model):   0.0049
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -1.6029
     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):  4.8E-006 Pa (3.6E-008 mm Hg)
      Log Koa (Koawin est  ): 14.385
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.625 
           Octanol/air (Koa) model:  59.6 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.958 
           Mackay model           :  0.98 
           Octanol/air (Koa) model:  1 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 214.3786 E-12 cm3/molecule-sec
          Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     0.599 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.969 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  1.711E+004
          Log Koc:  4.233 
    
     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 = 2.364 (BCF = 231.2)
           log Kow used: 3.98 (estimated)
    
     Volatilization from Water:
        Henry LC:  9.62E-013 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 1.132E+009  hours   (4.716E+007 days)
        Half-Life from Model Lake : 1.235E+010  hours   (5.145E+008 days)
    
     Removal In Wastewater Treatment:
        Total removal:              29.16  percent
        Total biodegradation:        0.31  percent
        Total sludge adsorption:    28.84  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       0.000157        1.2          1000       
       Water     8.54            1.44e+003    1000       
       Soil      89              2.88e+003    1000       
       Sediment  2.44            1.3e+004     0          
         Persistence Time: 2.91e+003 hr
    
    
    
    
                        

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