ChemSpider 2D Image | MFCD00590340 | C20H15N3O4

MFCD00590340

  • Molecular FormulaC20H15N3O4
  • Average mass361.351 Da
  • Monoisotopic mass361.106262 Da
  • ChemSpider ID12549820

  • Double-bond stereo - Double-bond stereo

More details:

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

[1,1'-Biphenyl]-4-carboxylic acid, 2-[(1E)-(2-hydroxy-5-nitrophenyl)methylene]hydrazide [ACD/Index Name]
MFCD00590340
N'-[(E)-(2-Hydroxy-5-nitrophenyl)methylen]-4-biphenylcarbohydrazid [German] [ACD/IUPAC Name]
N'-[(E)-(2-Hydroxy-5-nitrophenyl)methylene]-4-biphenylcarbohydrazide [ACD/IUPAC Name]
N'-[(E)-(2-Hydroxy-5-nitrophényl)méthylène]-4-biphénylcarbohydrazide [French] [ACD/IUPAC Name]
N'-[(E)-(2-Hydroxy-5-nitrophenyl)methylene]biphenyl-4-carbohydrazide
(E)-N'-(2-hydroxy-5-nitrobenzylidene)-[1,1'-biphenyl]-4-carbohydrazide
[1,1'-biphenyl]-4-carboxylic acid, [(1E)-(2-hydroxy-5-nitrophenyl)methylene]hydrazide
[1,1'-biphenyl]-4-carboxylic acid, [(2-hydroxy-5-nitrophenyl)methylene]hydrazide
303216-47-9 [RN]
More...

    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: 1.642
    Molar Refractivity: 100.5±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 2
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 5.62
    ACD/LogD (pH 5.5): 4.51
    ACD/BCF (pH 5.5): 1422.30
    ACD/KOC (pH 5.5): 5555.32
    ACD/LogD (pH 7.4): 3.07
    ACD/BCF (pH 7.4): 51.01
    ACD/KOC (pH 7.4): 199.23
    Polar Surface Area: 108 Å2
    Polarizability: 39.9±0.5 10-24cm3
    Surface Tension: 55.2±7.0 dyne/cm
    Molar Volume: 278.2±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) =  5.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  595.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  257.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.24E-014  (Modified Grain method)
    Subcooled liquid VP: 7.7E-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):  0.7571
       log Kow used: 5.18 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.545 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.51E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.407E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.18  (KowWin est)
  Log Kaw used:  -15.209  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.389
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5144
   Biowin2 (Non-Linear Model)     :   0.1275
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3094  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2626  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3974
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1912
 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):  1.03E-009 Pa (7.7E-012 mm Hg)
  Log Koa (Koawin est  ): 20.389
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.92E+003 
       Octanol/air (Koa) model:  6.01E+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 =  19.0676 E-12 cm3/molecule-sec
      Half-Life =     0.561 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.731 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    :  5.323E+005
      Log Koc:  5.726 

 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 = 3.289 (BCF = 1945)
       log Kow used: 5.18 (estimated)

 Volatilization from Water:
    Henry LC:  1.51E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.371E+013  hours   (3.071E+012 days)
    Half-Life from Model Lake : 8.041E+014  hours   (3.35E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              82.65  percent
    Total biodegradation:        0.71  percent
    Total sludge adsorption:    81.94  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       1.74e-005       13.5         1000       
   Water     7.21            900          1000       
   Soil      68.6            1.8e+003     1000       
   Sediment  24.2            8.1e+003     0          
     Persistence Time: 2.4e+003 hr

    Click to predict properties on the Chemicalize site


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