ChemSpider 2D Image | N-Cyclohexyl-2-{[(4-nitrophenoxy)acetyl]amino}benzamide | C21H23N3O5

N-Cyclohexyl-2-{[(4-nitrophenoxy)acetyl]amino}benzamide

  • Molecular FormulaC21H23N3O5
  • Average mass397.424 Da
  • Monoisotopic mass397.163757 Da
  • ChemSpider ID2237437

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

Benzamide, N-cyclohexyl-2-[[2-(4-nitrophenoxy)acetyl]amino]- [ACD/Index Name]
N-Cyclohexyl-2-{[(4-nitrophenoxy)acetyl]amino}benzamid [German] [ACD/IUPAC Name]
N-Cyclohexyl-2-{[(4-nitrophenoxy)acetyl]amino}benzamide [ACD/IUPAC Name]
N-Cyclohexyl-2-{[2-(4-nitrophénoxy)acétyl]amino}benzamide [French] [ACD/IUPAC Name]
714278-56-5 [RN]
benzamide, N-cyclohexyl-2-[[(4-nitrophenoxy)acetyl]amino]-
MFCD05655572
N-[2-(N-cyclohexylcarbamoyl)phenyl]-2-(4-nitrophenoxy)acetamide
N-cyclohexyl-2-[[2-(4-nitrophenoxy)acetyl]amino]benzamide
N-CYCLOHEXYL-2-[2-(4-NITROPHENOXY)ACETAMIDO]BENZAMIDE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC05047598 [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: 693.2±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.2 mmHg at 25°C
    Enthalpy of Vaporization: 101.6±3.0 kJ/mol
    Flash Point: 373.0±28.7 °C
    Index of Refraction: 1.615
    Molar Refractivity: 106.4±0.4 cm3
    #H bond acceptors: 8
    #H bond donors: 2
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 4.45
    ACD/LogD (pH 5.5): 3.69
    ACD/BCF (pH 5.5): 374.98
    ACD/KOC (pH 5.5): 2421.48
    ACD/LogD (pH 7.4): 3.69
    ACD/BCF (pH 7.4): 374.98
    ACD/KOC (pH 7.4): 2421.44
    Polar Surface Area: 113 Å2
    Polarizability: 42.2±0.5 10-24cm3
    Surface Tension: 60.1±5.0 dyne/cm
    Molar Volume: 304.9±5.0 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) =  4.75

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  640.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  278.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.02E-014  (Modified Grain method)
    Subcooled liquid VP: 6.4E-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):  0.1145
       log Kow used: 4.75 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.5904 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.94E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.658E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.75  (KowWin est)
  Log Kaw used:  -13.101  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.851
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8055
   Biowin2 (Non-Linear Model)     :   0.9233
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9848  (months      )
   Biowin4 (Primary Survey Model) :   3.6539  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0169
   Biowin6 (MITI Non-Linear Model):   0.0030
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6338
 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):  8.53E-010 Pa (6.4E-012 mm Hg)
  Log Koa (Koawin est  ): 17.851
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.52E+003 
       Octanol/air (Koa) model:  1.74E+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 =  42.8783 E-12 cm3/molecule-sec
      Half-Life =     0.249 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.993 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    :  1569
      Log Koc:  3.196 

 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 = 2.955 (BCF = 900.7)
       log Kow used: 4.75 (estimated)

 Volatilization from Water:
    Henry LC:  1.94E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.016E+011  hours   (2.507E+010 days)
    Half-Life from Model Lake : 6.563E+012  hours   (2.735E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              68.23  percent
    Total biodegradation:        0.61  percent
    Total sludge adsorption:    67.62  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       0.0022          5.99         1000       
   Water     7.08            1.44e+003    1000       
   Soil      80.5            2.88e+003    1000       
   Sediment  12.4            1.3e+004     0          
     Persistence Time: 3.22e+003 hr

    Click to predict properties on the Chemicalize site


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