ChemSpider 2D Image | N'-{(E)-[4-(Dimethylamino)-3-nitrophenyl]methylene}-2-(9-oxo-10(9H)-acridinyl)acetohydrazide | C24H21N5O4

N'-{(E)-[4-(Dimethylamino)-3-nitrophenyl]methylene}-2-(9-oxo-10(9H)-acridinyl)acetohydrazide

  • Molecular FormulaC24H21N5O4
  • Average mass443.455 Da
  • Monoisotopic mass443.159363 Da
  • ChemSpider ID4504379
  • Double-bond stereo - Double-bond stereo


More details:






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

10(9H)-Acridineacetic acid, 9-oxo-, 2-[(1E)-[4-(dimethylamino)-3-nitrophenyl]methylene]hydrazide [ACD/Index Name]
N'-{(E)-[4-(Dimethylamino)-3-nitrophenyl]methylen}-2-(9-oxo-10(9H)-acridinyl)acetohydrazid [German] [ACD/IUPAC Name]
N'-{(E)-[4-(Dimethylamino)-3-nitrophenyl]methylene}-2-(9-oxo-10(9H)-acridinyl)acetohydrazide [ACD/IUPAC Name]
N'-{(E)-[4-(Diméthylamino)-3-nitrophényl]méthylène}-2-(9-oxo-10(9H)-acridinyl)acétohydrazide [French] [ACD/IUPAC Name]
N'-{(E)-[4-(Dimethylamino)-3-nitrophenyl]methylene}-2-(9-oxoacridin-10(9H)-yl)acetohydrazide
(9-Oxo-9H-acridin-10-yl)-acetic acid (4-dimethylamino-3-nitro-benzylidene)-hydrazide
N`-[(1E)-[4-(DIMETHYLAMINO)-3-NITROPHENYL]METHYLIDENE]-2-(9-OXOACRIDIN-10-YL)ACETOHYDRAZIDE
N-{(1E)-2-[4-(dimethylamino)-3-nitrophenyl]-1-azavinyl}-2-(9-oxo(10-hydroacridin-10-yl))acetamide
N'-{(E)-[4-(dimethylamino)-3-nitrophenyl]methylidene}-2-(9-oxoacridin-10(9H)-yl)acetohydrazide

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

A1048/0049120 [DBID]
BIM-0043304.P001 [DBID]

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: 1.665
Molar Refractivity: 124.0±0.5 cm3
#H bond acceptors: 9
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.42
ACD/LogD (pH 5.5): 4.07
ACD/BCF (pH 5.5): 730.91
ACD/KOC (pH 5.5): 3904.37
ACD/LogD (pH 7.4): 4.07
ACD/BCF (pH 7.4): 730.92
ACD/KOC (pH 7.4): 3904.45
Polar Surface Area: 111 Å2
Polarizability: 49.1±0.5 10-24cm3
Surface Tension: 55.6±7.0 dyne/cm
Molar Volume: 333.7±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) =  3.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  654.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  284.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.48E-015  (Modified Grain method)
    Subcooled liquid VP: 2.64E-012 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):  0.2117
       log Kow used: 3.25 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.20661 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.16E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.592E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.25  (KowWin est)
  Log Kaw used:  -14.889  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.139
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1723
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5175  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.5013  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.7158
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.0694
 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):  3.52E-010 Pa (2.64E-012 mm Hg)
  Log Koa (Koawin est  ): 18.139
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.52E+003 
       Octanol/air (Koa) model:  3.38E+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 = 216.4843 E-12 cm3/molecule-sec
      Half-Life =     0.049 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.593 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    :  1.651E+005
      Log Koc:  5.218 

 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 = 0.965 (BCF = 9.235)
       log Kow used: 3.25 (estimated)

 Volatilization from Water:
    Henry LC:  3.16E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.902E+013  hours   (1.626E+012 days)
    Half-Life from Model Lake : 4.256E+014  hours   (1.774E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               8.47  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.33  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       4.18e-005       1.19         1000       
   Water     5.58            4.32e+003    1000       
   Soil      94.1            8.64e+003    1000       
   Sediment  0.304           3.89e+004    0          
     Persistence Time: 7.11e+003 hr




                    

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