Found 1 result

Search term: PGCIBXPDZXVJLK-CXUHLZMHSA-N (Found by InChIKey (full match))
ChemSpider 2D Image | N-{4-[(E)-(2-Hydroxy-3-nitrobenzylidene)amino]phenyl}acetamide | C15H13N3O4

N-{4-[(E)-(2-Hydroxy-3-nitrobenzylidene)amino]phenyl}acetamide

  • Molecular FormulaC15H13N3O4
  • Average mass299.281 Da
  • Monoisotopic mass299.090607 Da
  • ChemSpider ID18299844

  • Double-bond stereo - Double-bond stereo

More details:

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

Acetamide, N-[4-[[(1E)-(2-hydroxy-3-nitrophenyl)methylene]amino]phenyl]- [ACD/Index Name]
N-{4-[(E)-(2-Hydroxy-3-nitrobenzyliden)amino]phenyl}acetamid [German] [ACD/IUPAC Name]
N-{4-[(E)-(2-Hydroxy-3-nitrobenzylidene)amino]phenyl}acetamide [ACD/IUPAC Name]
N-{4-[(E)-(2-Hydroxy-3-nitrobenzylidène)amino]phényl}acétamide [French] [ACD/IUPAC Name]
(E)-N-(4-((2-hydroxy-3-nitrobenzylidene)amino)phenyl)acetamide
326020-14-8 [RN]
N-[4-({2-hydroxy-3-nitrobenzylidene}amino)phenyl]acetamide
N-{4-[(E)-[(2-HYDROXY-3-NITROPHENYL)METHYLIDENE]AMINO]PHENYL}ACETAMIDE

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 532.0±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 83.8±3.0 kJ/mol
    Flash Point: 275.6±30.1 °C
    Index of Refraction: 1.626
    Molar Refractivity: 79.9±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.95
    ACD/LogD (pH 5.5): 2.49
    ACD/BCF (pH 5.5): 35.33
    ACD/KOC (pH 5.5): 326.44
    ACD/LogD (pH 7.4): 0.82
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 7.01
    Polar Surface Area: 108 Å2
    Polarizability: 31.7±0.5 10-24cm3
    Surface Tension: 54.5±7.0 dyne/cm
    Molar Volume: 225.6±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) =  2.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  509.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  216.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.82E-011  (Modified Grain method)
    Subcooled liquid VP: 2.02E-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):  156.5
       log Kow used: 2.22 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  39.834 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.46E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.580E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.22  (KowWin est)
  Log Kaw used:  -11.224  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.444
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6260
   Biowin2 (Non-Linear Model)     :   0.4626
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3704  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5527  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1268
   Biowin6 (MITI Non-Linear Model):   0.0024
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5796
 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):  2.69E-007 Pa (2.02E-009 mm Hg)
  Log Koa (Koawin est  ): 13.444
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  11.1 
       Octanol/air (Koa) model:  6.82 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  20.8151 E-12 cm3/molecule-sec
      Half-Life =     0.514 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.166 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9337
      Log Koc:  3.970 

 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 = 1.012 (BCF = 10.28)
       log Kow used: 2.22 (estimated)

 Volatilization from Water:
    Henry LC:  1.46E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.938E+009  hours   (2.891E+008 days)
    Half-Life from Model Lake : 7.568E+010  hours   (3.153E+009 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       0.000816        12.3         1000       
   Water     19.4            900          1000       
   Soil      80.5            1.8e+003     1000       
   Sediment  0.1             8.1e+003     0          
     Persistence Time: 1.53e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement