ChemSpider 2D Image | N'-(9-Acridinyl)-4-methylbenzohydrazide | C21H17N3O

N'-(9-Acridinyl)-4-methylbenzohydrazide

  • Molecular FormulaC21H17N3O
  • Average mass327.379 Da
  • Monoisotopic mass327.137177 Da
  • ChemSpider ID2068402

More details:

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

Benzoic acid, 4-methyl-, 2-(9-acridinyl)hydrazide [ACD/Index Name]
N'-(9-Acridinyl)-4-methylbenzohydrazid [German] [ACD/IUPAC Name]
N'-(9-Acridinyl)-4-methylbenzohydrazide [ACD/IUPAC Name]
N'-(9-Acridinyl)-4-méthylbenzohydrazide [French] [ACD/IUPAC Name]
N'-(Acridin-9-yl)-4-methylbenzohydrazide
28951-33-9 [RN]
4-Methyl-benzoic acid N'-acridin-9-yl-hydrazide
AC1MDFON
AGN-PC-0KL4XB
CHEMBL1562029
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AF-399/12447173 [DBID]
ZINC03953489 [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: 524.5±33.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 79.8±3.0 kJ/mol
    Flash Point: 271.0±25.4 °C
    Index of Refraction: 1.742
    Molar Refractivity: 103.0±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 4.00
    ACD/LogD (pH 5.5): 1.76
    ACD/BCF (pH 5.5): 3.60
    ACD/KOC (pH 5.5): 19.48
    ACD/LogD (pH 7.4): 3.19
    ACD/BCF (pH 7.4): 97.90
    ACD/KOC (pH 7.4): 530.47
    Polar Surface Area: 54 Å2
    Polarizability: 40.8±0.5 10-24cm3
    Surface Tension: 61.7±3.0 dyne/cm
    Molar Volume: 254.9±3.0 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) =  4.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  559.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  240.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.02E-012  (Modified Grain method)
    Subcooled liquid VP: 8.53E-010 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):  0.09257
       log Kow used: 4.51 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  149.44 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.03E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.871E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.51  (KowWin est)
  Log Kaw used:  -14.542  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.052
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6464
   Biowin2 (Non-Linear Model)     :   0.2567
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4008  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3069  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4947
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6808
 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):  1.14E-007 Pa (8.53E-010 mm Hg)
  Log Koa (Koawin est  ): 19.052
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  26.4 
       Octanol/air (Koa) model:  2.77E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 210.2762 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.610 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.34E+005
      Log Koc:  5.921 

 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 = 2.772 (BCF = 592.1)
       log Kow used: 4.51 (estimated)

 Volatilization from Water:
    Henry LC:  7.03E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.507E+013  hours   (6.279E+011 days)
    Half-Life from Model Lake : 1.644E+014  hours   (6.85E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              56.55  percent
    Total biodegradation:        0.53  percent
    Total sludge adsorption:    56.03  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       8.03e-007       1.22         1000       
   Water     9.98            900          1000       
   Soil      82.4            1.8e+003     1000       
   Sediment  7.66            8.1e+003     0          
     Persistence Time: 1.99e+003 hr

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