ChemSpider 2D Image | MFCD00418888 | C15H13N3O3

MFCD00418888

  • Molecular FormulaC15H13N3O3
  • Average mass283.282 Da
  • Monoisotopic mass283.095703 Da
  • ChemSpider ID601871
  • Double-bond stereo - Double-bond stereo


More details:






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

Acetamide, N-[4-[[(1E)-(4-nitrophenyl)methylene]amino]phenyl]- [ACD/Index Name]
MFCD00418888
N-{4-[(E)-(4-Nitrobenzyliden)amino]phenyl}acetamid [German] [ACD/IUPAC Name]
N-{4-[(E)-(4-Nitrobenzylidene)amino]phenyl}acetamide [ACD/IUPAC Name]
N-{4-[(E)-(4-Nitrobenzylidène)amino]phényl}acétamide [French] [ACD/IUPAC Name]
(E)-N-(4-((4-Nitrobenzylidene)amino)phenyl)acetamide
799291-49-9 [RN]
ACETAMIDE, N-[4-[(E)-[(4-NITROPHENYL)METHYLENE]AMINO]PHENYL]-
N-(4-((4-NITRO-BENZYLIDENE)-AMINO)-PHENYL)-ACETAMIDE
N-[4-[(4-nitrophenyl)methylideneamino]phenyl]acetamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CBDivE_014728 [DBID]
ZINC00061191 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 544.1±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 82.3±3.0 kJ/mol
Flash Point: 282.9±25.9 °C
Index of Refraction: 1.609
Molar Refractivity: 79.0±0.5 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.27
ACD/LogD (pH 5.5): 2.57
ACD/BCF (pH 5.5): 53.11
ACD/KOC (pH 5.5): 597.66
ACD/LogD (pH 7.4): 2.57
ACD/BCF (pH 7.4): 53.12
ACD/KOC (pH 7.4): 597.79
Polar Surface Area: 87 Å2
Polarizability: 31.3±0.5 10-24cm3
Surface Tension: 50.0±7.0 dyne/cm
Molar Volume: 228.3±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) =  2.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  474.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  200.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.72E-009  (Modified Grain method)
    Subcooled liquid VP: 1.23E-007 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):  95.6
       log Kow used: 2.13 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  21.121 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.45E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.706E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.13  (KowWin est)
  Log Kaw used:  -10.740  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.870
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5178
   Biowin2 (Non-Linear Model)     :   0.3034
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3493  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5361  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1352
   Biowin6 (MITI Non-Linear Model):   0.0027
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7558
 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):  1.64E-005 Pa (1.23E-007 mm Hg)
  Log Koa (Koawin est  ): 12.870
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.183 
       Octanol/air (Koa) model:  1.82 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.869 
       Mackay model           :  0.936 
       Octanol/air (Koa) model:  0.993 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  16.2409 E-12 cm3/molecule-sec
      Half-Life =     0.659 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.903 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.902 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5532
      Log Koc:  3.743 

 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 = 0.937 (BCF = 8.647)
       log Kow used: 2.13 (estimated)

 Volatilization from Water:
    Henry LC:  4.45E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.214E+009  hours   (9.227E+007 days)
    Half-Life from Model Lake : 2.416E+010  hours   (1.007E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               2.38  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.29  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       4.33e-005       15.8         1000       
   Water     20.8            900          1000       
   Soil      79.1            1.8e+003     1000       
   Sediment  0.0946          8.1e+003     0          
     Persistence Time: 1.49e+003 hr




                    

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