ChemSpider 2D Image | Ethyl (2E)-3,5-dimethyl-2-[(3-nitrophenyl)hydrazono]-2H-pyrrole-4-carboxylate | C15H16N4O4

Ethyl (2E)-3,5-dimethyl-2-[(3-nitrophenyl)hydrazono]-2H-pyrrole-4-carboxylate

  • Molecular FormulaC15H16N4O4
  • Average mass316.312 Da
  • Monoisotopic mass316.117157 Da
  • ChemSpider ID4498201
  • Double-bond stereo - Double-bond stereo


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

(2E)-3,5-Diméthyl-2-[(3-nitrophényl)hydrazono]-2H-pyrrole-4-carboxylate d'éthyle [French] [ACD/IUPAC Name]
2H-Pyrrole-4-carboxylic acid, 3,5-dimethyl-2-[2-(3-nitrophenyl)hydrazinylidene]-, ethyl ester, (2E)- [ACD/Index Name]
Ethyl (2E)-3,5-dimethyl-2-[(3-nitrophenyl)hydrazono]-2H-pyrrole-4-carboxylate [ACD/IUPAC Name]
Ethyl-(2E)-3,5-dimethyl-2-[(3-nitrophenyl)hydrazono]-2H-pyrrol-4-carboxylat [German] [ACD/IUPAC Name]
(E)-ethyl 3,5-dimethyl-2-(2-(3-nitrophenyl)hydrazono)-2H-pyrrole-4-carboxylate
300829-51-0 [RN]
c15h16n4o4
ethyl (2E)-3,5-dimethyl-2-[2-(3-nitrophenyl)hydrazinylidene]-2H-pyrrole-4-carboxylate
ethyl (5E)-2,4-dimethyl-5-[(3-nitrophenyl)hydrazinylidene]pyrrole-3-carboxylate
ethyl (e)-3,5-dimethyl-2-(2-(3-nitrophenyl)hydrazono)-2h-pyrrole-4-carboxylate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BIM-0025239.P001 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 451.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.1±3.0 kJ/mol
Flash Point: 226.9±31.5 °C
Index of Refraction: 1.616
Molar Refractivity: 83.1±0.5 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.66
ACD/LogD (pH 5.5): 2.85
ACD/BCF (pH 5.5): 85.60
ACD/KOC (pH 5.5): 840.77
ACD/LogD (pH 7.4): 2.85
ACD/BCF (pH 7.4): 85.74
ACD/KOC (pH 7.4): 842.14
Polar Surface Area: 109 Å2
Polarizability: 32.9±0.5 10-24cm3
Surface Tension: 49.6±7.0 dyne/cm
Molar Volume: 237.7±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) =  4.79

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  435.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  182.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.51E-008  (Modified Grain method)
    Subcooled liquid VP: 1.1E-006 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):  0.3282
       log Kow used: 4.79 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.4854 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.74E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.183E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.79  (KowWin est)
  Log Kaw used:  -9.816  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.606
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4661
   Biowin2 (Non-Linear Model)     :   0.5220
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4708  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5119  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0108
   Biowin6 (MITI Non-Linear Model):   0.0037
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1994
 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):  0.000147 Pa (1.1E-006 mm Hg)
  Log Koa (Koawin est  ): 14.606
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0205 
       Octanol/air (Koa) model:  99.1 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.425 
       Mackay model           :  0.621 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  44.1923 E-12 cm3/molecule-sec
      Half-Life =     0.242 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.904 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 Hrs
   Fraction sorbed to airborne particulates (phi): 0.523 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5248
      Log Koc:  3.720 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.954E-003  L/mol-sec
  Kb Half-Life at pH 8:      11.238  years  
  Kb Half-Life at pH 7:     112.381  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.985 (BCF = 966.5)
       log Kow used: 4.79 (estimated)

 Volatilization from Water:
    Henry LC:  3.74E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.784E+008  hours   (1.16E+007 days)
    Half-Life from Model Lake : 3.037E+009  hours   (1.266E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              69.95  percent
    Total biodegradation:        0.62  percent
    Total sludge adsorption:    69.33  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       4.81e-005       4.68         1000       
   Water     9.06            900          1000       
   Soil      77.9            1.8e+003     1000       
   Sediment  13.1            8.1e+003     0          
     Persistence Time: 2.11e+003 hr




                    

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