ChemSpider 2D Image | 2-{2-[(4-Methyl-3-nitrophenyl)amino]-2-oxoethoxy}-N-(1-phenylethyl)benzamide | C24H23N3O5

2-{2-[(4-Methyl-3-nitrophenyl)amino]-2-oxoethoxy}-N-(1-phenylethyl)benzamide

  • Molecular FormulaC24H23N3O5
  • Average mass433.457 Da
  • Monoisotopic mass433.163757 Da
  • ChemSpider ID2196444

More details:

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

2-{2-[(4-Methyl-3-nitrophenyl)amino]-2-oxoethoxy}-N-(1-phenylethyl)benzamid [German] [ACD/IUPAC Name]
2-{2-[(4-Methyl-3-nitrophenyl)amino]-2-oxoethoxy}-N-(1-phenylethyl)benzamide [ACD/IUPAC Name]
2-{2-[(4-Méthyl-3-nitrophényl)amino]-2-oxoéthoxy}-N-(1-phényléthyl)benzamide [French] [ACD/IUPAC Name]
Benzamide, 2-[2-[(4-methyl-3-nitrophenyl)amino]-2-oxoethoxy]-N-(1-phenylethyl)- [ACD/Index Name]
2-[2-(4-methyl-3-nitroanilino)-2-oxoethoxy]-N-(1-phenylethyl)benzamide
2-{[(4-methyl-3-nitrophenyl)carbamoyl]methoxy}-N-(1-phenylethyl)benzamide
434309-91-8 [RN]
N-(4-methyl-3-nitrophenyl)-2-{2-[N-(phenylethyl)carbamoyl]phenoxy}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: 686.6±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.1 mmHg at 25°C
    Enthalpy of Vaporization: 100.7±3.0 kJ/mol
    Flash Point: 369.1±31.5 °C
    Index of Refraction: 1.636
    Molar Refractivity: 120.9±0.3 cm3
    #H bond acceptors: 8
    #H bond donors: 2
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 4.55
    ACD/LogD (pH 5.5): 4.03
    ACD/BCF (pH 5.5): 677.00
    ACD/KOC (pH 5.5): 3696.06
    ACD/LogD (pH 7.4): 4.03
    ACD/BCF (pH 7.4): 676.99
    ACD/KOC (pH 7.4): 3696.01
    Polar Surface Area: 113 Å2
    Polarizability: 47.9±0.5 10-24cm3
    Surface Tension: 55.3±3.0 dyne/cm
    Molar Volume: 337.3±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) =  5.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  677.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  295.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.41E-016  (Modified Grain method)
    Subcooled liquid VP: 6.61E-013 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):  0.02544
       log Kow used: 5.25 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.194 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.26E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.437E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.25  (KowWin est)
  Log Kaw used:  -14.288  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.538
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9711
   Biowin2 (Non-Linear Model)     :   0.9873
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8523  (months      )
   Biowin4 (Primary Survey Model) :   3.5383  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1364
   Biowin6 (MITI Non-Linear Model):   0.0011
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6550
 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):  8.81E-011 Pa (6.61E-013 mm Hg)
  Log Koa (Koawin est  ): 19.538
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.4E+004 
       Octanol/air (Koa) model:  8.47E+006 
   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 =  43.5891 E-12 cm3/molecule-sec
      Half-Life =     0.245 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.945 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    :  3.945E+004
      Log Koc:  4.596 

 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 = 3.341 (BCF = 2193)
       log Kow used: 5.25 (estimated)

 Volatilization from Water:
    Henry LC:  1.26E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.674E+012  hours   (4.031E+011 days)
    Half-Life from Model Lake : 1.055E+014  hours   (4.397E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              84.19  percent
    Total biodegradation:        0.72  percent
    Total sludge adsorption:    83.47  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       0.0013          5.89         1000       
   Water     5.14            1.44e+003    1000       
   Soil      68.1            2.88e+003    1000       
   Sediment  26.7            1.3e+004     0          
     Persistence Time: 3.83e+003 hr

    Click to predict properties on the Chemicalize site


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