ChemSpider 2D Image | 2-{[(2-Nitrophenoxy)acetyl]amino}-N-(1-phenylethyl)benzamide | C23H21N3O5

2-{[(2-Nitrophenoxy)acetyl]amino}-N-(1-phenylethyl)benzamide

  • Molecular FormulaC23H21N3O5
  • Average mass419.430 Da
  • Monoisotopic mass419.148132 Da
  • ChemSpider ID4112646

More details:

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

2-{[(2-Nitrophenoxy)acetyl]amino}-N-(1-phenylethyl)benzamid [German] [ACD/IUPAC Name]
2-{[(2-Nitrophenoxy)acetyl]amino}-N-(1-phenylethyl)benzamide [ACD/IUPAC Name]
2-{[2-(2-Nitrophénoxy)acétyl]amino}-N-(1-phényléthyl)benzamide [French] [ACD/IUPAC Name]
Benzamide, 2-[[2-(2-nitrophenoxy)acetyl]amino]-N-(1-phenylethyl)- [ACD/Index Name]
2-(2-nitrophenoxy)-N-{2-[N-(phenylethyl)carbamoyl]phenyl}acetamide
2-[[2-(2-nitrophenoxy)acetyl]amino]-N-(1-phenylethyl)benzamide
2-[2-(2-NITROPHENOXY)ACETAMIDO]-N-(1-PHENYLETHYL)BENZAMIDE
2-[2-(2-Nitro-phenoxy)-acetylamino]-N-(1-phenyl-ethyl)-benzamide
2-{[2-(2-nitrophenoxy)acetyl]amino}-N-(1-phenylethyl)benzamide
876115-98-9 [RN]
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 708.8±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.3 mmHg at 25°C
    Enthalpy of Vaporization: 103.7±3.0 kJ/mol
    Flash Point: 382.5±32.9 °C
    Index of Refraction: 1.643
    Molar Refractivity: 116.1±0.3 cm3
    #H bond acceptors: 8
    #H bond donors: 2
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 4.52
    ACD/LogD (pH 5.5): 4.06
    ACD/BCF (pH 5.5): 714.55
    ACD/KOC (pH 5.5): 3841.66
    ACD/LogD (pH 7.4): 4.06
    ACD/BCF (pH 7.4): 714.55
    ACD/KOC (pH 7.4): 3841.63
    Polar Surface Area: 113 Å2
    Polarizability: 46.0±0.5 10-24cm3
    Surface Tension: 57.0±3.0 dyne/cm
    Molar Volume: 321.1±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) =  4.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  666.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  290.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.53E-015  (Modified Grain method)
    Subcooled liquid VP: 1.35E-012 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):  0.1109
       log Kow used: 4.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.62934 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.14E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.614E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.60  (KowWin est)
  Log Kaw used:  -14.332  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.932
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9231
   Biowin2 (Non-Linear Model)     :   0.9815
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9581  (months      )
   Biowin4 (Primary Survey Model) :   3.6271  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1279
   Biowin6 (MITI Non-Linear Model):   0.0013
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3786
 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):  1.8E-010 Pa (1.35E-012 mm Hg)
  Log Koa (Koawin est  ): 18.932
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.67E+004 
       Octanol/air (Koa) model:  2.1E+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 =  36.5266 E-12 cm3/molecule-sec
      Half-Life =     0.293 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.514 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    :  2.436E+004
      Log Koc:  4.387 

 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 = 2.844 (BCF = 697.5)
       log Kow used: 4.60 (estimated)

 Volatilization from Water:
    Henry LC:  1.14E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.052E+013  hours   (4.383E+011 days)
    Half-Life from Model Lake : 1.147E+014  hours   (4.781E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              61.17  percent
    Total biodegradation:        0.56  percent
    Total sludge adsorption:    60.61  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       0.000689        7.03         1000       
   Water     7.46            1.44e+003    1000       
   Soil      83.3            2.88e+003    1000       
   Sediment  9.28            1.3e+004     0          
     Persistence Time: 3.14e+003 hr

    Click to predict properties on the Chemicalize site


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