ChemSpider 2D Image | Ethyl cyano{[4-({4-[2-(1-cyano-2-ethoxy-2-oxoethylidene)hydrazino]benzoyl}amino)phenyl]hydrazono}acetate | C23H21N7O5

Ethyl cyano{[4-({4-[2-(1-cyano-2-ethoxy-2-oxoethylidene)hydrazino]benzoyl}amino)phenyl]hydrazono}acetate

  • Molecular FormulaC23H21N7O5
  • Average mass475.457 Da
  • Monoisotopic mass475.160431 Da
  • ChemSpider ID2124048

More details:

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

Acetic acid, 2-cyano-2-[2-[4-[[4-[2-(1-cyano-2-ethoxy-2-oxoethylidene)hydrazinyl]benzoyl]amino]phenyl]hydrazinylidene]-, ethyl ester [ACD/Index Name]
Cyano{[4-({4-[2-(1-cyano-2-éthoxy-2-oxoéthylidène)hydrazino]benzoyl}amino)phényl]hydrazono}acétate d'éthyle [French] [ACD/IUPAC Name]
Ethyl cyano{[4-({4-[2-(1-cyano-2-ethoxy-2-oxoethylidene)hydrazino]benzoyl}amino)phenyl]hydrazono}acetate [ACD/IUPAC Name]
Ethyl-cyan{[4-({4-[2-(1-cyan-2-ethoxy-2-oxoethyliden)hydrazino]benzoyl}amino)phenyl]hydrazono}acetat [German] [ACD/IUPAC Name]

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

CBMicro_021068 [DBID]

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: 1.615
Molar Refractivity: 127.5±0.5 cm3
#H bond acceptors: 12
#H bond donors: 3
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 1
ACD/LogP: 4.46
ACD/LogD (pH 5.5): 4.03
ACD/BCF (pH 5.5): 659.71
ACD/KOC (pH 5.5): 3503.22
ACD/LogD (pH 7.4): 2.63
ACD/BCF (pH 7.4): 25.98
ACD/KOC (pH 7.4): 137.98
Polar Surface Area: 178 Å2
Polarizability: 50.6±0.5 10-24cm3
Surface Tension: 53.0±7.0 dyne/cm
Molar Volume: 365.6±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) =  5.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  693.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  303.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.9E-016  (Modified Grain method)
    Subcooled liquid VP: 2.44E-013 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):  0.02842
       log Kow used: 5.34 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.84438 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Allylic/Vinyl Nitriles

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.26E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.183E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.34  (KowWin est)
  Log Kaw used:  -14.875  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.215
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.6937
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2099  (months      )
   Biowin4 (Primary Survey Model) :   3.6947  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4204
   Biowin6 (MITI Non-Linear Model):   0.0433
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2587
 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):  3.25E-011 Pa (2.44E-013 mm Hg)
  Log Koa (Koawin est  ): 20.215
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.22E+004 
       Octanol/air (Koa) model:  4.03E+007 
   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 =  64.5251 E-12 cm3/molecule-sec
      Half-Life =     0.166 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.989 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  1.981E+004
      Log Koc:  4.297 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.169E-002  L/mol-sec
  Kb Half-Life at pH 8:       1.880  years  
  Kb Half-Life at pH 7:      18.796  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.410 (BCF = 2569)
       log Kow used: 5.34 (estimated)

 Volatilization from Water:
    Henry LC:  3.26E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.916E+013  hours   (1.632E+012 days)
    Half-Life from Model Lake : 4.272E+014  hours   (1.78E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              85.90  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    85.17  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       0.000919        3.98         1000       
   Water     4.75            1.44e+003    1000       
   Soil      65.5            2.88e+003    1000       
   Sediment  29.7            1.3e+004     0          
     Persistence Time: 3.97e+003 hr

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