ChemSpider 2D Image | 2-(2-{[4-(2-Cyclohexylethoxy)phenyl]amino}-2-oxoethoxy)-N-(3-nitrophenyl)acetamide | C24H29N3O6

2-(2-{[4-(2-Cyclohexylethoxy)phenyl]amino}-2-oxoethoxy)-N-(3-nitrophenyl)acetamide

  • Molecular FormulaC24H29N3O6
  • Average mass455.504 Da
  • Monoisotopic mass455.205627 Da
  • ChemSpider ID4290257

More details:

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

2-(2-{[4-(2-Cyclohexylethoxy)phenyl]amino}-2-oxoethoxy)-N-(3-nitrophenyl)acetamid [German] [ACD/IUPAC Name]
2-(2-{[4-(2-Cyclohexylethoxy)phenyl]amino}-2-oxoethoxy)-N-(3-nitrophenyl)acetamide [ACD/IUPAC Name]
2-(2-{[4-(2-Cyclohexyléthoxy)phényl]amino}-2-oxoéthoxy)-N-(3-nitrophényl)acétamide [French] [ACD/IUPAC Name]
Acetamide, 2-[2-[[4-(2-cyclohexylethoxy)phenyl]amino]-2-oxoethoxy]-N-(3-nitrophenyl)- [ACD/Index Name]
2-({[4-(2-CYCLOHEXYLETHOXY)PHENYL]CARBAMOYL}METHOXY)-N-(3-NITROPHENYL)ACETAMIDE
2-{[4-(2-Cyclohexyl-ethoxy)-phenylcarbamoyl]-methoxy}-N-(3-nitro-phenyl)-acetamide
736972-74-0 [RN]
N-[4-(2-cyclohexylethoxy)phenyl]-2-[2-(3-nitroanilino)-2-oxoethoxy]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: 706.4±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.2 mmHg at 25°C
    Enthalpy of Vaporization: 103.3±3.0 kJ/mol
    Flash Point: 381.0±32.9 °C
    Index of Refraction: 1.612
    Molar Refractivity: 124.3±0.3 cm3
    #H bond acceptors: 9
    #H bond donors: 2
    #Freely Rotating Bonds: 11
    #Rule of 5 Violations: 1
    ACD/LogP: 5.98
    ACD/LogD (pH 5.5): 4.64
    ACD/BCF (pH 5.5): 1988.41
    ACD/KOC (pH 5.5): 7992.12
    ACD/LogD (pH 7.4): 4.64
    ACD/BCF (pH 7.4): 1988.45
    ACD/KOC (pH 7.4): 7992.30
    Polar Surface Area: 122 Å2
    Polarizability: 49.3±0.5 10-24cm3
    Surface Tension: 55.0±3.0 dyne/cm
    Molar Volume: 357.7±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) =  5.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  687.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  300.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.1E-016  (Modified Grain method)
    Subcooled liquid VP: 3.65E-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):  0.01255
       log Kow used: 5.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.19052 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.60E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.480E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.44  (KowWin est)
  Log Kaw used:  -13.832  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.272
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4305
   Biowin2 (Non-Linear Model)     :   0.1460
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8477  (months      )
   Biowin4 (Primary Survey Model) :   3.5604  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0062
   Biowin6 (MITI Non-Linear Model):   0.0018
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8131
 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):  4.87E-011 Pa (3.65E-013 mm Hg)
  Log Koa (Koawin est  ): 19.272
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.16E+004 
       Octanol/air (Koa) model:  4.59E+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 =  42.5842 E-12 cm3/molecule-sec
      Half-Life =     0.251 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.014 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    :  1.54E+004
      Log Koc:  4.188 

 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 = 3.492 (BCF = 3108)
       log Kow used: 5.44 (estimated)

 Volatilization from Water:
    Henry LC:  3.6E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.471E+012  hours   (1.446E+011 days)
    Half-Life from Model Lake : 3.787E+013  hours   (1.578E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              87.48  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    86.74  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       0.00594         6.03         1000       
   Water     4.4             1.44e+003    1000       
   Soil      62.1            2.88e+003    1000       
   Sediment  33.5            1.3e+004     0          
     Persistence Time: 4.06e+003 hr

    Click to predict properties on the Chemicalize site


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