ChemSpider 2D Image | MFCD02675319 | C22H26N2O4

MFCD02675319

  • Molecular FormulaC22H26N2O4
  • Average mass382.453 Da
  • Monoisotopic mass382.189270 Da
  • ChemSpider ID2185180

More details:






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

2-PHENOXY-N-(2-((PHENOXYACETYL)AMINO)CYCLOHEXYL)ACETAMIDE
2-phenoxy-N-{2-[(phenoxyacetyl)amino]cyclohexyl}acetamide
303092-45-7 [RN]
Acetamide, N,N'-1,2-cyclohexanediylbis[2-phenoxy- [ACD/Index Name]
MFCD02675319
N,N'-1,2-Cyclohexandiylbis(2-phenoxyacetamid) [German] [ACD/IUPAC Name]
N,N'-1,2-Cyclohexanediylbis(2-phenoxyacetamide) [ACD/IUPAC Name]
N,N'-1,2-Cyclohexanediylbis(2-phénoxyacétamide) [French] [ACD/IUPAC Name]
2-PHENOXY-N-[2-(2-PHENOXYACETAMIDO)CYCLOHEXYL]ACETAMIDE
2-phenoxy-N-[2-(2-phenoxyacetylamino)cyclohexyl]acetamide
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 675.7±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 99.2±3.0 kJ/mol
Flash Point: 362.5±31.5 °C
Index of Refraction: 1.588
Molar Refractivity: 106.7±0.4 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 3.25
ACD/LogD (pH 5.5): 2.94
ACD/BCF (pH 5.5): 100.30
ACD/KOC (pH 5.5): 942.17
ACD/LogD (pH 7.4): 2.94
ACD/BCF (pH 7.4): 100.30
ACD/KOC (pH 7.4): 942.17
Polar Surface Area: 77 Å2
Polarizability: 42.3±0.5 10-24cm3
Surface Tension: 52.2±5.0 dyne/cm
Molar Volume: 317.1±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) =  3.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  605.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  261.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.4E-013  (Modified Grain method)
    Subcooled liquid VP: 5.44E-011 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):  4.635
       log Kow used: 3.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  132.11 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.21E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.520E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.43  (KowWin est)
  Log Kaw used:  -12.044  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.474
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.5058
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1733  (months      )
   Biowin4 (Primary Survey Model) :   3.8708  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5028
   Biowin6 (MITI Non-Linear Model):   0.2057
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8107
 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):  7.25E-009 Pa (5.44E-011 mm Hg)
  Log Koa (Koawin est  ): 15.474
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  414 
       Octanol/air (Koa) model:  731 
   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 =  92.2736 E-12 cm3/molecule-sec
      Half-Life =     0.116 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.391 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    :  2276
      Log Koc:  3.357 

 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 = 1.940 (BCF = 87.13)
       log Kow used: 3.43 (estimated)

 Volatilization from Water:
    Henry LC:  2.21E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.181E+010  hours   (2.159E+009 days)
    Half-Life from Model Lake : 5.652E+011  hours   (2.355E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              11.53  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    11.36  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       0.003           2.78         1000       
   Water     9.53            1.44e+003    1000       
   Soil      89.8            2.88e+003    1000       
   Sediment  0.688           1.3e+004     0          
     Persistence Time: 2.74e+003 hr




                    

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