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ChemSpider 2D Image | 2-(4-Chlorophenyl)-N'-[(E)-(2-hydroxy-5-nitrophenyl)methylene]acetohydrazide | C15H12ClN3O4

2-(4-Chlorophenyl)-N'-[(E)-(2-hydroxy-5-nitrophenyl)methylene]acetohydrazide

  • Molecular FormulaC15H12ClN3O4
  • Average mass333.727 Da
  • Monoisotopic mass333.051636 Da
  • ChemSpider ID12975722

  • Double-bond stereo - Double-bond stereo

More details:

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

2-(4-Chlorophenyl)-N'-[(E)-(2-hydroxy-5-nitrophenyl)methylene]acetohydrazide [ACD/IUPAC Name]
2-(4-Chlorophényl)-N'-[(E)-(2-hydroxy-5-nitrophényl)méthylène]acétohydrazide [French] [ACD/IUPAC Name]
2-(4-Chlorphenyl)-N'-[(E)-(2-hydroxy-5-nitrophenyl)methylen]acetohydrazid [German] [ACD/IUPAC Name]
Benzeneacetic acid, 4-chloro-, 2-[(1E)-(2-hydroxy-5-nitrophenyl)methylene]hydrazide [ACD/Index Name]
2-(4-chlorophenyl)-N'-(2-hydroxy-5-nitrobenzylidene)acetohydrazide [ACD/IUPAC Name]
2-(4-CHLOROPHENYL)-N`-[(1E)-(2-HYDROXY-5-NITROPHENYL)METHYLIDENE]ACETOHYDRAZIDE

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.637
Molar Refractivity: 84.7±0.5 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.70
ACD/LogD (pH 5.5): 3.23
ACD/BCF (pH 5.5): 139.33
ACD/KOC (pH 5.5): 954.33
ACD/LogD (pH 7.4): 1.62
ACD/BCF (pH 7.4): 3.41
ACD/KOC (pH 7.4): 23.33
Polar Surface Area: 108 Å2
Polarizability: 33.6±0.5 10-24cm3
Surface Tension: 57.5±7.0 dyne/cm
Molar Volume: 235.7±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) =  3.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  527.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  225.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.35E-012  (Modified Grain method)
    Subcooled liquid VP: 6.14E-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):  14.66
       log Kow used: 3.87 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  337.15 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.93E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.303E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.87  (KowWin est)
  Log Kaw used:  -14.615  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.485
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2717
   Biowin2 (Non-Linear Model)     :   0.0084
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0670  (months      )
   Biowin4 (Primary Survey Model) :   3.0637  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4058
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4562
 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):  8.19E-008 Pa (6.14E-010 mm Hg)
  Log Koa (Koawin est  ): 18.485
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  36.6 
       Octanol/air (Koa) model:  7.5E+005 
   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 =  14.9639 E-12 cm3/molecule-sec
      Half-Life =     0.715 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.577 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  1.009E+005
      Log Koc:  5.004 

 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 = 2.279 (BCF = 190)
       log Kow used: 3.87 (estimated)

 Volatilization from Water:
    Henry LC:  5.93E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.804E+013  hours   (7.515E+011 days)
    Half-Life from Model Lake : 1.968E+014  hours   (8.198E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              24.50  percent
    Total biodegradation:        0.28  percent
    Total sludge adsorption:    24.23  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       6e-007          17.2         1000       
   Water     8.66            1.44e+003    1000       
   Soil      89.5            2.88e+003    1000       
   Sediment  1.88            1.3e+004     0          
     Persistence Time: 2.9e+003 hr

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