ChemSpider 2D Image | MFCD00384539 | C19H15ClN2O2

MFCD00384539

  • Molecular FormulaC19H15ClN2O2
  • Average mass338.788 Da
  • Monoisotopic mass338.082214 Da
  • ChemSpider ID4495714
  • Double-bond stereo - Double-bond stereo


More details:






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

3-Chlor-N'-[(E)-(2-methoxy-1-naphthyl)methylen]benzohydrazid [German] [ACD/IUPAC Name]
3-Chloro-N'-[(E)-(2-methoxy-1-naphthyl)methylene]benzohydrazide [ACD/IUPAC Name]
3-chloro-N'-[(E)-(2-methoxy-1-naphthyl)methylidene]benzohydrazide
3-Chloro-N'-[(E)-(2-méthoxy-1-naphtyl)méthylène]benzohydrazide [French] [ACD/IUPAC Name]
Benzoic acid, 3-chloro-, 2-[(1E)-(2-methoxy-1-naphthalenyl)methylene]hydrazide [ACD/Index Name]
MFCD00384539
(E)-3-chloro-N'-((2-methoxynaphthalen-1-yl)methylene)benzohydrazide
1293988-92-7 [RN]
3-Chloro-benzoic acid (2-methoxy-naphthalen-1-ylmethylene)-hydrazide
3-chloro-N'-[(1E)-(2-methoxy-1-naphthyl)methylene]benzohydrazide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-329/40110796 [DBID]
BIM-0017154.P001 [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: 1.610
    Molar Refractivity: 95.2±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 4.25
    ACD/LogD (pH 5.5): 4.90
    ACD/BCF (pH 5.5): 3114.57
    ACD/KOC (pH 5.5): 11019.67
    ACD/LogD (pH 7.4): 4.90
    ACD/BCF (pH 7.4): 3114.00
    ACD/KOC (pH 7.4): 11017.67
    Polar Surface Area: 51 Å2
    Polarizability: 37.8±0.5 10-24cm3
    Surface Tension: 44.6±7.0 dyne/cm
    Molar Volume: 274.5±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) =  4.68
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  520.13  (Adapted Stein & Brown method)
        Melting Pt (deg C):  222.00  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  6.61E-011  (Modified Grain method)
        Subcooled liquid VP: 8.47E-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):  0.7254
           log Kow used: 4.68 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  0.24113 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Hydrazines
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   2.05E-012  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  4.062E-011 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  4.68  (KowWin est)
      Log Kaw used:  -10.077  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  14.757
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.5357
       Biowin2 (Non-Linear Model)     :   0.1723
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.1858  (months      )
       Biowin4 (Primary Survey Model) :   3.2707  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :  -0.0215
       Biowin6 (MITI Non-Linear Model):   0.0093
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.3890
     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):  1.13E-006 Pa (8.47E-009 mm Hg)
      Log Koa (Koawin est  ): 14.757
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  2.66 
           Octanol/air (Koa) model:  140 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.99 
           Mackay model           :  0.995 
           Octanol/air (Koa) model:  1 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 121.5737 E-12 cm3/molecule-sec
          Half-Life =     0.088 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     1.056 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    :  9.86E+004
          Log Koc:  4.994 
    
     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 = 2.906 (BCF = 804.6)
           log Kow used: 4.68 (estimated)
    
     Volatilization from Water:
        Henry LC:  2.05E-012 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 5.257E+008  hours   (2.19E+007 days)
        Half-Life from Model Lake : 5.735E+009  hours   (2.39E+008 days)
    
     Removal In Wastewater Treatment:
        Total removal:              65.05  percent
        Total biodegradation:        0.59  percent
        Total sludge adsorption:    64.46  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         2.11         1000       
       Water     7.32            1.44e+003    1000       
       Soil      81.7            2.88e+003    1000       
       Sediment  10.9            1.3e+004     0          
         Persistence Time: 3.15e+003 hr
    
    
    
    
                        

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