ChemSpider 2D Image | N'-(9-Acridinyl)-2-hydroxybenzohydrazide | C20H15N3O2

N'-(9-Acridinyl)-2-hydroxybenzohydrazide

  • Molecular FormulaC20H15N3O2
  • Average mass329.352 Da
  • Monoisotopic mass329.116425 Da
  • ChemSpider ID2391074

More details:

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

Benzoic acid, 2-hydroxy-, 2-(9-acridinyl)hydrazide [ACD/Index Name]
N'-(9-Acridinyl)-2-hydroxybenzohydrazid [German] [ACD/IUPAC Name]
N'-(9-Acridinyl)-2-hydroxybenzohydrazide [ACD/IUPAC Name]
N'-(9-Acridinyl)-2-hydroxybenzohydrazide [French] [ACD/IUPAC Name]
N'-(Acridin-9-yl)-2-hydroxybenzohydrazide
2-Hydroxy-benzoic acid N'-acridin-9-yl-hydrazide
2-Hydroxy-benzoic acid, N'-acridin-9-yl-hydrazide
333445-35-5 [RN]
N`-(ACRIDIN-9-YL)-2-HYDROXYBENZOHYDRAZIDE
N'-acridin-9-yl-2-hydroxybenzohydrazide

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

MLS000591900 [DBID]
SMR000218444 [DBID]
ZINC03892264 [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: 547.2±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 85.7±3.0 kJ/mol
Flash Point: 284.8±23.2 °C
Index of Refraction: 1.787
Molar Refractivity: 100.1±0.3 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.81
ACD/LogD (pH 5.5): 2.13
ACD/BCF (pH 5.5): 9.19
ACD/KOC (pH 5.5): 53.45
ACD/LogD (pH 7.4): 3.52
ACD/BCF (pH 7.4): 223.38
ACD/KOC (pH 7.4): 1299.41
Polar Surface Area: 74 Å2
Polarizability: 39.7±0.5 10-24cm3
Surface Tension: 72.5±3.0 dyne/cm
Molar Volume: 237.0±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) =  4.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  582.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  251.02  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.39E-014  (Modified Grain method)
    Subcooled liquid VP: 1.84E-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):  0.5606
       log Kow used: 4.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  42.304 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.34E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.940E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.26  (KowWin est)
  Log Kaw used:  -15.467  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.727
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7066
   Biowin2 (Non-Linear Model)     :   0.3187
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5277  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4122  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4778
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2284
 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):  2.45E-009 Pa (1.84E-011 mm Hg)
  Log Koa (Koawin est  ): 19.727
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.22E+003 
       Octanol/air (Koa) model:  1.31E+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 = 236.0209 E-12 cm3/molecule-sec
      Half-Life =     0.045 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.544 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  8.514E+005
      Log Koc:  5.930 

 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 = 2.580 (BCF = 379.8)
       log Kow used: 4.26 (estimated)

 Volatilization from Water:
    Henry LC:  8.34E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.274E+014  hours   (5.309E+012 days)
    Half-Life from Model Lake :  1.39E+015  hours   (5.791E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              43.12  percent
    Total biodegradation:        0.42  percent
    Total sludge adsorption:    42.69  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       4.83e-006       1.09         1000       
   Water     10.5            900          1000       
   Soil      84.9            1.8e+003     1000       
   Sediment  4.55            8.1e+003     0          
     Persistence Time: 1.93e+003 hr

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