ChemSpider 2D Image | (2E)-2-{3-Ethoxy-4-[2-(4-nitrophenoxy)ethoxy]benzylidene}hydrazinecarboxamide | C18H20N4O6

(2E)-2-{3-Ethoxy-4-[2-(4-nitrophenoxy)ethoxy]benzylidene}hydrazinecarboxamide

  • Molecular FormulaC18H20N4O6
  • Average mass388.375 Da
  • Monoisotopic mass388.138275 Da
  • ChemSpider ID7906396

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-2-{3-Ethoxy-4-[2-(4-nitrophenoxy)ethoxy]benzyliden}hydrazincarboxamid [German] [ACD/IUPAC Name]
(2E)-2-{3-Ethoxy-4-[2-(4-nitrophenoxy)ethoxy]benzylidene}hydrazinecarboxamide [ACD/IUPAC Name]
(2E)-2-{3-Éthoxy-4-[2-(4-nitrophénoxy)éthoxy]benzylidène}hydrazinecarboxamide [French] [ACD/IUPAC Name]
Hydrazinecarboxamide, 2-[[3-ethoxy-4-[2-(4-nitrophenoxy)ethoxy]phenyl]methylene]-, (2E)- [ACD/Index Name]
(E)-({3-ETHOXY-4-[2-(4-NITROPHENOXY)ETHOXY]PHENYL}METHYLIDENE)AMINOUREA
[(E)-({3-ETHOXY-4-[2-(4-NITROPHENOXY)ETHOXY]PHENYL}METHYLIDENE)AMINO]UREA
[(E)-[3-ethoxy-4-[2-(4-nitrophenoxy)ethoxy]phenyl]methylideneamino]urea
354534-28-4 [RN]
3-ethoxy-4-[2-(4-nitrophenoxy)ethoxy]benzaldehyde semicarbazone

    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: 1.591
    Molar Refractivity: 98.9±0.5 cm3
    #H bond acceptors: 10
    #H bond donors: 3
    #Freely Rotating Bonds: 10
    #Rule of 5 Violations: 1
    ACD/LogP: 3.49
    ACD/LogD (pH 5.5): 2.79
    ACD/BCF (pH 5.5): 77.99
    ACD/KOC (pH 5.5): 786.94
    ACD/LogD (pH 7.4): 2.79
    ACD/BCF (pH 7.4): 77.96
    ACD/KOC (pH 7.4): 786.58
    Polar Surface Area: 141 Å2
    Polarizability: 39.2±0.5 10-24cm3
    Surface Tension: 52.4±7.0 dyne/cm
    Molar Volume: 292.7±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) =  2.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  548.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  235.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.46E-012  (Modified Grain method)
    Subcooled liquid VP: 1.57E-009 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):  6.943
       log Kow used: 2.72 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.6922 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.30E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.227E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.72  (KowWin est)
  Log Kaw used:  -15.469  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.189
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6533
   Biowin2 (Non-Linear Model)     :   0.8494
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9969  (months      )
   Biowin4 (Primary Survey Model) :   3.4104  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1512
   Biowin6 (MITI Non-Linear Model):   0.0089
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5195
 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):  2.09E-007 Pa (1.57E-009 mm Hg)
  Log Koa (Koawin est  ): 18.189
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  14.3 
       Octanol/air (Koa) model:  3.79E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  70.9472 E-12 cm3/molecule-sec
      Half-Life =     0.151 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.809 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  9.044E+004
      Log Koc:  4.956 

 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 = 1.397 (BCF = 24.97)
       log Kow used: 2.72 (estimated)

 Volatilization from Water:
    Henry LC:  8.3E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.39E+014  hours   (5.792E+012 days)
    Half-Life from Model Lake : 1.517E+015  hours   (6.319E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               3.90  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.79  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       3.96e-008       3.62         1000       
   Water     12.5            1.44e+003    1000       
   Soil      87.4            2.88e+003    1000       
   Sediment  0.166           1.3e+004     0          
     Persistence Time: 2.53e+003 hr

    Click to predict properties on the Chemicalize site


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