ChemSpider 2D Image | N-[4-(Cyanomethyl)phenyl]-2-(4-nitrophenoxy)acetamide | C16H13N3O4

N-[4-(Cyanomethyl)phenyl]-2-(4-nitrophenoxy)acetamide

  • Molecular FormulaC16H13N3O4
  • Average mass311.292 Da
  • Monoisotopic mass311.090607 Da
  • ChemSpider ID587516

More details:

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

Acetamide, N-[4-(cyanomethyl)phenyl]-2-(4-nitrophenoxy)- [ACD/Index Name]
N-[4-(Cyanmethyl)phenyl]-2-(4-nitrophenoxy)acetamid [German] [ACD/IUPAC Name]
N-[4-(Cyanomethyl)phenyl]-2-(4-nitrophenoxy)acetamide [ACD/IUPAC Name]
N-[4-(Cyanométhyl)phényl]-2-(4-nitrophénoxy)acétamide [French] [ACD/IUPAC Name]
Acetamide, N-(4-cyanomethylphenyl)-2-(4-nitrophenoxy)-
MFCD03761379
N-(4-Cyanomethyl-phenyl)-2-(4-nitro-phenoxy)-acetamide

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

A2907/0122524 [DBID]
EU-0020083 [DBID]
ZINC00037235 [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: 621.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 92.1±3.0 kJ/mol
Flash Point: 329.9±30.1 °C
Index of Refraction: 1.643
Molar Refractivity: 82.8±0.3 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 1.86
ACD/LogD (pH 5.5): 2.11
ACD/BCF (pH 5.5): 23.46
ACD/KOC (pH 5.5): 333.03
ACD/LogD (pH 7.4): 2.11
ACD/BCF (pH 7.4): 23.46
ACD/KOC (pH 7.4): 333.03
Polar Surface Area: 108 Å2
Polarizability: 32.8±0.5 10-24cm3
Surface Tension: 62.4±3.0 dyne/cm
Molar Volume: 229.0±3.0 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) =  2.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  527.59  (Adapted Stein & Brown method)
    Melting Pt (deg C):  225.49  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.88E-011  (Modified Grain method)
    Subcooled liquid VP: 5.46E-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):  29.91
       log Kow used: 2.22 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  46.421 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.42E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.314E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.22  (KowWin est)
  Log Kaw used:  -13.854  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.074
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9434
   Biowin2 (Non-Linear Model)     :   0.9965
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1469  (months      )
   Biowin4 (Primary Survey Model) :   3.5076  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0514
   Biowin6 (MITI Non-Linear Model):   0.0057
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5126
 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):  7.28E-007 Pa (5.46E-009 mm Hg)
  Log Koa (Koawin est  ): 16.074
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.12 
       Octanol/air (Koa) model:  2.91E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.993 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  14.4866 E-12 cm3/molecule-sec
      Half-Life =     0.738 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.860 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  849.9
      Log Koc:  2.929 

 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 = 1.006 (BCF = 10.14)
       log Kow used: 2.22 (estimated)

 Volatilization from Water:
    Henry LC:  3.42E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.02E+012  hours   (1.259E+011 days)
    Half-Life from Model Lake : 3.295E+013  hours   (1.373E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               2.51  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.41  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       5.36e-007       17.7         1000       
   Water     18.8            1.44e+003    1000       
   Soil      81.1            2.88e+003    1000       
   Sediment  0.1             1.3e+004     0          
     Persistence Time: 2.11e+003 hr

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