ChemSpider 2D Image | (2Z)-N-(4-Bromo-3-methylphenyl)-2-[2-(1-naphthylmethoxy)benzylidene]hydrazinecarboxamide | C26H22BrN3O2

(2Z)-N-(4-Bromo-3-methylphenyl)-2-[2-(1-naphthylmethoxy)benzylidene]hydrazinecarboxamide

  • Molecular FormulaC26H22BrN3O2
  • Average mass488.376 Da
  • Monoisotopic mass487.089539 Da
  • ChemSpider ID4788208
  • Double-bond stereo - Double-bond stereo


More details:






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

(2Z)-N-(4-Brom-3-methylphenyl)-2-[2-(1-naphthylmethoxy)benzyliden]hydrazincarboxamid [German] [ACD/IUPAC Name]
(2Z)-N-(4-Bromo-3-methylphenyl)-2-[2-(1-naphthylmethoxy)benzylidene]hydrazinecarboxamide [ACD/IUPAC Name]
(2Z)-N-(4-Bromo-3-méthylphényl)-2-[2-(1-naphtylméthoxy)benzylidène]hydrazinecarboxamide [French] [ACD/IUPAC Name]
Hydrazinecarboxamide, N-(4-bromo-3-methylphenyl)-2-[[2-(1-naphthalenylmethoxy)phenyl]methylene]-, (2Z)- [ACD/Index Name]
(2Z)-N-(4-bromo-3-methylphenyl)-2-[2-(naphthalen-1-ylmethoxy)benzylidene]hydrazinecarboxamide
1-(4-bromo-3-methylphenyl)-3-[(Z)-[2-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]urea
2-(1-naphthylmethoxy)benzaldehyde N-(4-bromo-3-methylphenyl)semicarbazone
3-(4-BROMO-3-METHYLPHENYL)-1-[(Z)-({2-[(NAPHTHALEN-1-YL)METHOXY]PHENYL}METHYLIDENE)AMINO]UREA
3-(4-BROMO-3-METHYLPHENYL)-1-[(Z)-{[2-(NAPHTHALEN-1-YLMETHOXY)PHENYL]METHYLIDENE}AMINO]UREA
469892-12-4 [RN]

    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: 1.634
    Molar Refractivity: 131.0±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 7.77
    ACD/LogD (pH 5.5): 6.96
    ACD/BCF (pH 5.5): 114411.27
    ACD/KOC (pH 5.5): 145353.67
    ACD/LogD (pH 7.4): 6.96
    ACD/BCF (pH 7.4): 114213.47
    ACD/KOC (pH 7.4): 145102.38
    Polar Surface Area: 63 Å2
    Polarizability: 51.9±0.5 10-24cm3
    Surface Tension: 47.0±7.0 dyne/cm
    Molar Volume: 366.3±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) =  7.70
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  627.89  (Adapted Stein & Brown method)
        Melting Pt (deg C):  272.34  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  2.6E-014  (Modified Grain method)
        Subcooled liquid VP: 1.37E-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):  0.000225
           log Kow used: 7.70 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  9.3283e-005 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Hydrazines
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   8.91E-015  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  7.426E-011 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  7.70  (KowWin est)
      Log Kaw used:  -12.439  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  20.139
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.5913
       Biowin2 (Non-Linear Model)     :   0.0585
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   1.8509  (months      )
       Biowin4 (Primary Survey Model) :   2.9982  (weeks       )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :  -0.2877
       Biowin6 (MITI Non-Linear Model):   0.0013
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.6679
     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):  1.83E-009 Pa (1.37E-011 mm Hg)
      Log Koa (Koawin est  ): 20.139
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  1.64E+003 
           Octanol/air (Koa) model:  3.38E+007 
       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 = 120.2418 E-12 cm3/molecule-sec
          Half-Life =     0.089 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     1.067 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    :  3.753E+006
          Log Koc:  6.574 
    
     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 = 3.849 (BCF = 7062)
           log Kow used: 7.70 (estimated)
    
     Volatilization from Water:
        Henry LC:  8.91E-015 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 1.452E+011  hours   (6.051E+009 days)
        Half-Life from Model Lake : 1.584E+012  hours   (6.601E+010 days)
    
     Removal In Wastewater Treatment:
        Total removal:              94.00  percent
        Total biodegradation:        0.78  percent
        Total sludge adsorption:    93.22  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       0.00215         2.13         1000       
       Water     1.2             1.44e+003    1000       
       Soil      41              2.88e+003    1000       
       Sediment  57.8            1.3e+004     0          
         Persistence Time: 6.02e+003 hr
    
    
    
    
                        

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