ChemSpider 2D Image | 5-[(2E)-2-(9-Anthrylmethylene)hydrazino]-N-(4-bromophenyl)-5-oxopentanamide | C26H22BrN3O2

5-[(2E)-2-(9-Anthrylmethylene)hydrazino]-N-(4-bromophenyl)-5-oxopentanamide

  • Molecular FormulaC26H22BrN3O2
  • Average mass488.376 Da
  • Monoisotopic mass487.089539 Da
  • ChemSpider ID7870913

  • Double-bond stereo - Double-bond stereo

More details:

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

5-[(2E)-2-(9-Anthrylmethylen)hydrazino]-N-(4-bromphenyl)-5-oxopentanamid [German] [ACD/IUPAC Name]
5-[(2E)-2-(9-Anthrylmethylene)hydrazino]-N-(4-bromophenyl)-5-oxopentanamide [ACD/IUPAC Name]
5-[(2E)-2-(9-Anthrylméthylène)hydrazino]-N-(4-bromophényl)-5-oxopentanamide [French] [ACD/IUPAC Name]
Pentanoic acid, 5-[(4-bromophenyl)amino]-5-oxo-, 2-[(1E)-9-anthracenylmethylene]hydrazide [ACD/Index Name]
4-{N`-[(1E)-(ANTHRACEN-9-YL)METHYLIDENE]HYDRAZINECARBONYL}-N-(4-BROMOPHENYL)BUTANAMIDE
4-{N`-[(1E)-ANTHRACEN-9-YLMETHYLIDENE]HYDRAZINECARBONYL}-N-(4-BROMOPHENYL)BUTANAMIDE
5-[(2E)-2-(anthracen-9-ylmethylidene)hydrazinyl]-N-(4-bromophenyl)-5-oxopentanamide
N'-((1E)-2-(9-anthryl)-1-azavinyl)-N-(4-bromophenyl)pentane-1,5-diamide
NadD inhibitor 1_03

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

A0571/0026329 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.650
Molar Refractivity: 130.6±0.5 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 7.04
ACD/LogD (pH 5.5): 5.99
ACD/BCF (pH 5.5): 21176.83
ACD/KOC (pH 5.5): 43454.70
ACD/LogD (pH 7.4): 5.99
ACD/BCF (pH 7.4): 21176.90
ACD/KOC (pH 7.4): 43454.84
Polar Surface Area: 71 Å2
Polarizability: 51.8±0.5 10-24cm3
Surface Tension: 50.3±7.0 dyne/cm
Molar Volume: 358.0±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) =  5.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  722.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  316.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.26E-017  (Modified Grain method)
    Subcooled liquid VP: 4.28E-014 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):  0.001703
       log Kow used: 5.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.010273 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.15E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.528E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.37  (KowWin est)
  Log Kaw used:  -13.056  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.426
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6148
   Biowin2 (Non-Linear Model)     :   0.0515
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9297  (months      )
   Biowin4 (Primary Survey Model) :   3.1950  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2021
   Biowin6 (MITI Non-Linear Model):   0.0023
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8613
 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):  5.71E-012 Pa (4.28E-014 mm Hg)
  Log Koa (Koawin est  ): 18.426
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.26E+005 
       Octanol/air (Koa) model:  6.55E+005 
   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 = 111.2632 E-12 cm3/molecule-sec
      Half-Life =     0.096 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.154 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    :  3.291E+006
      Log Koc:  6.517 

 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 = 3.437 (BCF = 2734)
       log Kow used: 5.37 (estimated)

 Volatilization from Water:
    Henry LC:  2.15E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.018E+011  hours   (2.508E+010 days)
    Half-Life from Model Lake : 6.565E+012  hours   (2.735E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              86.41  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    85.67  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       0.032           2.31         1000       
   Water     5.98            1.44e+003    1000       
   Soil      54.3            2.88e+003    1000       
   Sediment  39.7            1.3e+004     0          
     Persistence Time: 2.88e+003 hr

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