Found 1899 results

Search term: MF = 'C_{19}H_{20}BrN_{3}O_{3}'
ChemSpider 2D Image | N-(4-Bromophenyl)-5-[(2E)-2-(3-methoxybenzylidene)hydrazino]-5-oxopentanamide | C19H20BrN3O3

N-(4-Bromophenyl)-5-[(2E)-2-(3-methoxybenzylidene)hydrazino]-5-oxopentanamide

  • Molecular FormulaC19H20BrN3O3
  • Average mass418.284 Da
  • Monoisotopic mass417.068787 Da
  • ChemSpider ID7869588

  • Double-bond stereo - Double-bond stereo

More details:

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

N-(4-Bromophenyl)-5-[(2E)-2-(3-methoxybenzylidene)hydrazino]-5-oxopentanamide [ACD/IUPAC Name]
N-(4-Bromophényl)-5-[(2E)-2-(3-méthoxybenzylidène)hydrazino]-5-oxopentanamide [French] [ACD/IUPAC Name]
N-(4-Bromphenyl)-5-[(2E)-2-(3-methoxybenzyliden)hydrazino]-5-oxopentanamid [German] [ACD/IUPAC Name]
Pentanoic acid, 5-[(4-bromophenyl)amino]-5-oxo-, 2-[(1E)-(3-methoxyphenyl)methylene]hydrazide [ACD/Index Name]
339158-82-6 [RN]
N-(4-Bromo-phenyl)-4-(3-methoxy-benzylidene-hydrazinocarbonyl)-butyramide
N-(4-BROMOPHENYL)-4-{N`-[(1E)-(3-METHOXYPHENYL)METHYLIDENE]HYDRAZINECARBONYL}BUTANAMIDE
N-(4-bromophenyl)-5-[(2E)-2-(3-methoxybenzylidene)hydrazinyl]-5-oxopentanamide
N-(4-bromophenyl)-N'-[(E)-(3-methoxyphenyl)methylideneamino]pentanediamide
N'-[(1E)-2-(3-methoxyphenyl)-1-azavinyl]-N-(4-bromophenyl)pentane-1,5-diamide

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

A0284/0012909 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.594
    Molar Refractivity: 104.6±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 4.66
    ACD/LogD (pH 5.5): 3.73
    ACD/BCF (pH 5.5): 400.95
    ACD/KOC (pH 5.5): 2540.37
    ACD/LogD (pH 7.4): 3.73
    ACD/BCF (pH 7.4): 400.95
    ACD/KOC (pH 7.4): 2540.38
    Polar Surface Area: 80 Å2
    Polarizability: 41.5±0.5 10-24cm3
    Surface Tension: 46.3±7.0 dyne/cm
    Molar Volume: 308.2±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) =  3.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  603.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  261.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.52E-013  (Modified Grain method)
    Subcooled liquid VP: 5.84E-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):  5.294
       log Kow used: 3.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  13.192 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.33E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.580E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.10  (KowWin est)
  Log Kaw used:  -12.265  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.365
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7801
   Biowin2 (Non-Linear Model)     :   0.5819
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0265  (months      )
   Biowin4 (Primary Survey Model) :   3.3733  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1610
   Biowin6 (MITI Non-Linear Model):   0.0353
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2857
 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):  7.79E-009 Pa (5.84E-011 mm Hg)
  Log Koa (Koawin est  ): 15.365
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  385 
       Octanol/air (Koa) model:  569 
   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 =  68.2118 E-12 cm3/molecule-sec
      Half-Life =     0.157 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.882 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    :  1.823E+004
      Log Koc:  4.261 

 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 = 1.688 (BCF = 48.75)
       log Kow used: 3.10 (estimated)

 Volatilization from Water:
    Henry LC:  1.33E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.003E+010  hours   (3.751E+009 days)
    Half-Life from Model Lake : 9.822E+011  hours   (4.092E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               6.64  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.50  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       0.00179         3.76         1000       
   Water     10.4            1.44e+003    1000       
   Soil      89.3            2.88e+003    1000       
   Sediment  0.33            1.3e+004     0          
     Persistence Time: 2.69e+003 hr

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