ChemSpider 2D Image | 2-[(4-Chlorophenyl)amino]-N'-[(E)-(3-nitrophenyl)methylene]acetohydrazide | C15H13ClN4O3

2-[(4-Chlorophenyl)amino]-N'-[(E)-(3-nitrophenyl)methylene]acetohydrazide

  • Molecular FormulaC15H13ClN4O3
  • Average mass332.742 Da
  • Monoisotopic mass332.067627 Da
  • ChemSpider ID7854037

  • Double-bond stereo - Double-bond stereo

More details:

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

2-[(4-Chlorophenyl)amino]-N'-[(E)-(3-nitrophenyl)methylene]acetohydrazide [ACD/IUPAC Name]
2-[(4-Chlorophényl)amino]-N'-[(E)-(3-nitrophényl)méthylène]acétohydrazide [French] [ACD/IUPAC Name]
2-[(4-Chlorophenyl)amino]-N'-[(E)-(3-nitrophenyl)methylene]acetohydrazide (non-preferred name)
2-[(4-Chlorphenyl)amino]-N'-[(E)-(3-nitrophenyl)methylen]acetohydrazid [German] [ACD/IUPAC Name]
2-(4-chloroanilino)-N'-(3-nitrobenzylidene)acetohydrazide
2-[(4-chlorophenyl)amino]-N'-[(1E)-(3-nitrophenyl)methylidene]acetohydrazide
2-[(4-chlorophenyl)amino]-N'-[(E)-(3-nitrophenyl)methylidene]acetohydrazide (non-preferred name)
2-[(4-CHLOROPHENYL)AMINO]-N`-[(1E)-(3-NITROPHENYL)METHYLIDENE]ACETOHYDRAZIDE
N-[(1E)-2-(3-nitrophenyl)-1-azavinyl]-2-[(4-chlorophenyl)amino]acetamide

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

A0663/0030821 [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:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.633
Molar Refractivity: 86.9±0.5 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.75
ACD/LogD (pH 5.5): 3.12
ACD/BCF (pH 5.5): 137.29
ACD/KOC (pH 5.5): 1179.47
ACD/LogD (pH 7.4): 3.12
ACD/BCF (pH 7.4): 137.32
ACD/KOC (pH 7.4): 1179.80
Polar Surface Area: 99 Å2
Polarizability: 34.4±0.5 10-24cm3
Surface Tension: 55.3±7.0 dyne/cm
Molar Volume: 243.1±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) =  2.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  514.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  219.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.85E-011  (Modified Grain method)
    Subcooled liquid VP: 1.17E-008 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):  21.96
       log Kow used: 2.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  222.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.00E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.964E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.53  (KowWin est)
  Log Kaw used:  -12.485  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.015
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1321
   Biowin2 (Non-Linear Model)     :   0.0003
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9527  (months      )
   Biowin4 (Primary Survey Model) :   2.9856  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5115
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7624
 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):  1.56E-006 Pa (1.17E-008 mm Hg)
  Log Koa (Koawin est  ): 15.015
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.92 
       Octanol/air (Koa) model:  254 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.986 
       Mackay model           :  0.994 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  26.8137 E-12 cm3/molecule-sec
      Half-Life =     0.399 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.787 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.99 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.414E+004
      Log Koc:  4.150 

 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 = 1.251 (BCF = 17.83)
       log Kow used: 2.53 (estimated)

 Volatilization from Water:
    Henry LC:  8E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.335E+011  hours   (5.563E+009 days)
    Half-Life from Model Lake : 1.456E+012  hours   (6.068E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               3.18  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.08  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       5.03e-006       9.57         1000       
   Water     14.3            1.44e+003    1000       
   Soil      85.5            2.88e+003    1000       
   Sediment  0.13            1.3e+004     0          
     Persistence Time: 2.39e+003 hr

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