ChemSpider 2D Image | N-{1-[(2-Methyl-4-nitrophenyl)amino]-2-(4-methylphenyl)-2-oxoethyl}-2-furamide | C21H19N3O5

N-{1-[(2-Methyl-4-nitrophenyl)amino]-2-(4-methylphenyl)-2-oxoethyl}-2-furamide

  • Molecular FormulaC21H19N3O5
  • Average mass393.393 Da
  • Monoisotopic mass393.132477 Da
  • ChemSpider ID2167173

More details:

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

2-Furancarboxamide, N-[1-[(2-methyl-4-nitrophenyl)amino]-2-(4-methylphenyl)-2-oxoethyl]- [ACD/Index Name]
N-{1-[(2-Methyl-4-nitrophenyl)amino]-2-(4-methylphenyl)-2-oxoethyl}-2-furamid [German] [ACD/IUPAC Name]
N-{1-[(2-Methyl-4-nitrophenyl)amino]-2-(4-methylphenyl)-2-oxoethyl}-2-furamide [ACD/IUPAC Name]
N-{1-[(2-Méthyl-4-nitrophényl)amino]-2-(4-méthylphényl)-2-oxoéthyl}-2-furamide [French] [ACD/IUPAC Name]
2-furyl-N-{1-[(2-methyl-4-nitrophenyl)amino]-2-(4-methylphenyl)-2-oxoethyl}carboxamide
335421-12-0 [RN]
AC1MFEEB
AGN-PC-0KMGVN
AKOS002161540
AKOS016289857
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AG-690/40639300 [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: 692.0±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.2 mmHg at 25°C
    Enthalpy of Vaporization: 101.4±3.0 kJ/mol
    Flash Point: 372.3±31.5 °C
    Index of Refraction: 1.640
    Molar Refractivity: 107.1±0.3 cm3
    #H bond acceptors: 8
    #H bond donors: 2
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 4.55
    ACD/LogD (pH 5.5): 3.41
    ACD/BCF (pH 5.5): 230.82
    ACD/KOC (pH 5.5): 1710.95
    ACD/LogD (pH 7.4): 3.41
    ACD/BCF (pH 7.4): 230.81
    ACD/KOC (pH 7.4): 1710.86
    Polar Surface Area: 117 Å2
    Polarizability: 42.5±0.5 10-24cm3
    Surface Tension: 57.3±3.0 dyne/cm
    Molar Volume: 297.1±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) =  4.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  581.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  250.88  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.6E-013  (Modified Grain method)
    Subcooled liquid VP: 2.18E-010 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):  0.19
       log Kow used: 4.97 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  12.235 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.11E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.071E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.97  (KowWin est)
  Log Kaw used:  -13.343  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.313
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3478
   Biowin2 (Non-Linear Model)     :   0.0266
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7989  (months      )
   Biowin4 (Primary Survey Model) :   3.1095  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4447
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.4793
 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):  2.91E-008 Pa (2.18E-010 mm Hg)
  Log Koa (Koawin est  ): 18.313
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  103 
       Octanol/air (Koa) model:  5.05E+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 = 109.3463 E-12 cm3/molecule-sec
      Half-Life =     0.098 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.174 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  7601
      Log Koc:  3.881 

 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 = 2.290 (BCF = 195.1)
       log Kow used: 4.97 (estimated)

 Volatilization from Water:
    Henry LC:  1.11E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.046E+012  hours   (4.359E+010 days)
    Half-Life from Model Lake : 1.141E+013  hours   (4.755E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              76.73  percent
    Total biodegradation:        0.67  percent
    Total sludge adsorption:    76.06  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       3.02e-005       2.35         1000       
   Water     6.27            1.44e+003    1000       
   Soil      75.8            2.88e+003    1000       
   Sediment  17.9            1.3e+004     0          
     Persistence Time: 3.47e+003 hr

    Click to predict properties on the Chemicalize site


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