2-(4-Chlorophenoxy)-N'-{(Z)-[2,5-dimethyl-1-(3-nitrophenyl)-1H-pyrrol-3-yl]methylene}acetohydrazide

Molecular FormulaC₂₁H₁₉ClN₄O₄
Average mass426.853 Da
Monoisotopic mass426.109497 Da
ChemSpider ID12785910

- Double-bond stereo

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Names and Synonyms

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

2-(4-Chlorophenoxy)-N'-{(Z)-[2,5-dimethyl-1-(3-nitrophenyl)-1H-pyrrol-3-yl]methylene}acetohydrazide [ACD/IUPAC Name]

2-(4-Chlorophénoxy)-N'-{(Z)-[2,5-diméthyl-1-(3-nitrophényl)-1H-pyrrol-3-yl]méthylène}acétohydrazide [French] [ACD/IUPAC Name]

2-(4-Chlorphenoxy)-N'-{(Z)-[2,5-dimethyl-1-(3-nitrophenyl)-1H-pyrrol-3-yl]methylen}acetohydrazid [German] [ACD/IUPAC Name]

Acetic acid, 2-(4-chlorophenoxy)-, 2-[(1Z)-[2,5-dimethyl-1-(3-nitrophenyl)-1H-pyrrol-3-yl]methylene]hydrazide [ACD/Index Name]

(4-Chloro-phenoxy)-acetic acid [2,5-dimethyl-1-(3-nitro-phenyl)-1H-pyrrol-3-ylmethylene]-hydrazide

2-(4-chlorophenoxy)-N-[(Z)-[2,5-dimethyl-1-(3-nitrophenyl)pyrrol-3-yl]methylideneamino]acetamide

2-(4-chlorophenoxy)-N'-{(Z)-[2,5-dimethyl-1-(3-nitrophenyl)-1H-pyrrol-3-yl]methylidene}acetohydrazide

330632-64-9 [RN]

Experimental data
Predicted - ACD/Labs
Predicted - EPISuite
Predicted - ChemAxon

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:	1.626
Molar Refractivity:	113.9±0.5 cm³
#H bond acceptors:	8
#H bond donors:	1
#Freely Rotating Bonds:	7
#Rule of 5 Violations:	1

ACD/LogP:	5.79
ACD/LogD (pH 5.5):	4.89
ACD/BCF (pH 5.5):	3051.83
ACD/KOC (pH 5.5):	10860.34
ACD/LogD (pH 7.4):	4.89
ACD/BCF (pH 7.4):	3051.77
ACD/KOC (pH 7.4):	10860.10
Polar Surface Area:	101 Å²
Polarizability:	45.1±0.5 10^-24cm³
Surface Tension:	50.7±7.0 dyne/cm
Molar Volume:	321.8±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) =  4.82

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  610.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  263.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.72E-014  (Modified Grain method)
    Subcooled liquid VP: 4.04E-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):  0.06539
       log Kow used: 4.82 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.20287 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.61E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.349E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.82  (KowWin est)
  Log Kaw used:  -16.182  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.002
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2981
   Biowin2 (Non-Linear Model)     :   0.0152
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6719  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8982  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3474
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1456
 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):  5.39E-009 Pa (4.04E-011 mm Hg)
  Log Koa (Koawin est  ): 21.002
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  557 
       Octanol/air (Koa) model:  2.47E+008 
   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 = 211.9850 E-12 cm3/molecule-sec
      Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.605 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    :  1.464E+006
      Log Koc:  6.165 

 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 = 3.009 (BCF = 1020)
       log Kow used: 4.82 (estimated)

 Volatilization from Water:
    Henry LC:  1.61E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.513E+014  hours   (3.131E+013 days)
    Half-Life from Model Lake : 8.196E+015  hours   (3.415E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              71.19  percent
    Total biodegradation:        0.63  percent
    Total sludge adsorption:    70.56  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       9.71e-008       1.21         1000       
   Water     3.18            4.32e+003    1000       
   Soil      86.5            8.64e+003    1000       
   Sediment  10.3            3.89e+004    0          
     Persistence Time: 9.07e+003 hr

Click to predict properties on the Chemicalize site

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2-(4-Chlorophenoxy)-N'-{(Z)-[2,5-dimethyl-1-(3-nitrophenyl)-1H-pyrrol-3-yl]methylene}acetohydrazide

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