ChemSpider 2D Image | MFCD00830452 | C24H18N4O4

MFCD00830452

  • Molecular FormulaC24H18N4O4
  • Average mass426.424 Da
  • Monoisotopic mass426.132813 Da
  • ChemSpider ID854104

More details:

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

Acetamide, N,N'-[(4,5-dicyano-1,2-phenylene)bis(oxy-4,1-phenylene)]bis- [ACD/Index Name]
MFCD00830452
N-(4-(2-(4-ACETYLAMINO-PHENOXY)-4,5-DICYANO-PHENOXY)-PHENYL)-ACETAMIDE
N,N'-[(4,5-Dicyan-1,2-phenylen)bis(oxy-4,1-phenylen)]diacetamid [German] [ACD/IUPAC Name]
N,N'-[(4,5-Dicyano-1,2-phenylene)bis(oxy-4,1-phenylene)]diacetamide [ACD/IUPAC Name]
N,N'-[(4,5-Dicyano-1,2-phénylène)bis(oxy-4,1-phénylène)]diacétamide [French] [ACD/IUPAC Name]
N-(4-{6-[4-(acetylamino)phenoxy]-3,4-dicyanophenoxy}phenyl)acetamide
N-{4-[2-(4-Acetylamino-phenoxy)-4,5-dicyano-phenoxy]-phenyl}-acetamide

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

ZINC00632886 [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: 697.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 102.1±3.0 kJ/mol
Flash Point: 375.5±31.5 °C
Index of Refraction: 1.653
Molar Refractivity: 114.8±0.4 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 5.02
ACD/LogD (pH 5.5): 3.61
ACD/BCF (pH 5.5): 324.01
ACD/KOC (pH 5.5): 2181.03
ACD/LogD (pH 7.4): 3.61
ACD/BCF (pH 7.4): 324.01
ACD/KOC (pH 7.4): 2181.05
Polar Surface Area: 124 Å2
Polarizability: 45.5±0.5 10-24cm3
Surface Tension: 70.6±5.0 dyne/cm
Molar Volume: 313.5±5.0 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) =  1.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  711.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  311.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.06E-017  (Modified Grain method)
    Subcooled liquid VP: 8.28E-014 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):  37.65
       log Kow used: 1.73 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.064882 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.00E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.541E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.73  (KowWin est)
  Log Kaw used:  -16.689  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.419
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.8427
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8674  (months      )
   Biowin4 (Primary Survey Model) :   3.6672  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3135
   Biowin6 (MITI Non-Linear Model):   0.0251
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0571
 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):  1.1E-011 Pa (8.28E-014 mm Hg)
  Log Koa (Koawin est  ): 18.419
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.72E+005 
       Octanol/air (Koa) model:  6.44E+005 
   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 =  16.4401 E-12 cm3/molecule-sec
      Half-Life =     0.651 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.807 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    :  2.448E+004
      Log Koc:  4.389 

 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 = 0.635 (BCF = 4.315)
       log Kow used: 1.73 (estimated)

 Volatilization from Water:
    Henry LC:  5E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.418E+015  hours   (1.008E+014 days)
    Half-Life from Model Lake : 2.638E+016  hours   (1.099E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               2.06  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.97  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       0.000108        15.6         1000       
   Water     29.3            1.44e+003    1000       
   Soil      70.6            2.88e+003    1000       
   Sediment  0.0883          1.3e+004     0          
     Persistence Time: 1.65e+003 hr

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