ChemSpider 2D Image | N-(2,2-Dimethoxyethyl)-N-{2-oxo-2-[(2-phenylethyl)amino]ethyl}cyclohexanecarboxamide | C21H32N2O4

N-(2,2-Dimethoxyethyl)-N-{2-oxo-2-[(2-phenylethyl)amino]ethyl}cyclohexanecarboxamide

  • Molecular FormulaC21H32N2O4
  • Average mass376.490 Da
  • Monoisotopic mass376.236206 Da
  • ChemSpider ID9906289

More details:






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

Cyclohexanecarboxamide, N-(2,2-dimethoxyethyl)-N-[2-oxo-2-[(2-phenylethyl)amino]ethyl]- [ACD/Index Name]
N-(2,2-Dimethoxyethyl)-N-{2-oxo-2-[(2-phenylethyl)amino]ethyl}cyclohexancarboxamid [German] [ACD/IUPAC Name]
N-(2,2-Dimethoxyethyl)-N-{2-oxo-2-[(2-phenylethyl)amino]ethyl}cyclohexanecarboxamide [ACD/IUPAC Name]
N-(2,2-Diméthoxyéthyl)-N-{2-oxo-2-[(2-phényléthyl)amino]éthyl}cyclohexanecarboxamide [French] [ACD/IUPAC Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 582.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 87.1±3.0 kJ/mol
Flash Point: 305.9±30.1 °C
Index of Refraction: 1.527
Molar Refractivity: 104.6±0.3 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: 4.04
ACD/LogD (pH 5.5): 2.75
ACD/BCF (pH 5.5): 72.35
ACD/KOC (pH 5.5): 745.79
ACD/LogD (pH 7.4): 2.75
ACD/BCF (pH 7.4): 72.35
ACD/KOC (pH 7.4): 745.79
Polar Surface Area: 68 Å2
Polarizability: 41.5±0.5 10-24cm3
Surface Tension: 44.1±3.0 dyne/cm
Molar Volume: 340.2±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) =  2.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  534.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  228.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.31E-011  (Modified Grain method)
    Subcooled liquid VP: 3.58E-009 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):  28.67
       log Kow used: 2.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3328.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.01E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.991E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.55  (KowWin est)
  Log Kaw used:  -11.384  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.934
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4766
   Biowin2 (Non-Linear Model)     :   0.1919
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1886  (months      )
   Biowin4 (Primary Survey Model) :   3.6323  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0431
   Biowin6 (MITI Non-Linear Model):   0.0175
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0026
 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):  4.77E-007 Pa (3.58E-009 mm Hg)
  Log Koa (Koawin est  ): 13.934
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.28 
       Octanol/air (Koa) model:  21.1 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  64.5802 E-12 cm3/molecule-sec
      Half-Life =     0.166 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.987 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1212
      Log Koc:  3.084 

 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 = 1.260 (BCF = 18.18)
       log Kow used: 2.55 (estimated)

 Volatilization from Water:
    Henry LC:  1.01E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.125E+010  hours   (4.687E+008 days)
    Half-Life from Model Lake : 1.227E+011  hours   (5.113E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               3.25  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.14  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       0.000215        3.97         1000       
   Water     14.1            1.44e+003    1000       
   Soil      85.8            2.88e+003    1000       
   Sediment  0.133           1.3e+004     0          
     Persistence Time: 2.4e+003 hr




                    

Click to predict properties on the Chemicalize site





Feedback Form