ChemSpider 2D Image | 1-[(N-Acetylglycyl)(methyl)amino]-N-cyclohexylcyclohexanecarboxamide | C18H31N3O3

1-[(N-Acetylglycyl)(methyl)amino]-N-cyclohexylcyclohexanecarboxamide

  • Molecular FormulaC18H31N3O3
  • Average mass337.457 Da
  • Monoisotopic mass337.236542 Da
  • ChemSpider ID4364350

More details:






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

1-[(N-Acetylglycyl)(methyl)amino]-N-cyclohexylcyclohexancarboxamid [German] [ACD/IUPAC Name]
1-[(N-Acetylglycyl)(methyl)amino]-N-cyclohexylcyclohexanecarboxamide [ACD/IUPAC Name]
1-[(N-Acétylglycyl)(méthyl)amino]-N-cyclohexylcyclohexanecarboxamide [French] [ACD/IUPAC Name]
Cyclohexanecarboxamide, 1-[[2-(acetylamino)acetyl]methylamino]-N-cyclohexyl- [ACD/Index Name]
1-[(2-acetamidoacetyl)-methylamino]-N-cyclohexylcyclohexane-1-carboxamide
1-[(2-Acetylamino-acetyl)-methyl-amino]-cyclohexanecarboxylic acid cyclohexylamide
406189-27-3 [RN]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 613.4±44.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 91.0±3.0 kJ/mol
Flash Point: 324.8±28.4 °C
Index of Refraction: 1.529
Molar Refractivity: 92.8±0.4 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 1.16
ACD/LogD (pH 5.5): 1.26
ACD/BCF (pH 5.5): 5.39
ACD/KOC (pH 5.5): 116.24
ACD/LogD (pH 7.4): 1.26
ACD/BCF (pH 7.4): 5.39
ACD/KOC (pH 7.4): 116.24
Polar Surface Area: 79 Å2
Polarizability: 36.8±0.5 10-24cm3
Surface Tension: 46.3±5.0 dyne/cm
Molar Volume: 300.9±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) =  1.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  563.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  242.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.88E-012  (Modified Grain method)
    Subcooled liquid VP: 6.49E-010 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):  282.2
       log Kow used: 1.66 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.915e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.25E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.532E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.66  (KowWin est)
  Log Kaw used:  -12.292  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.952
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0334
   Biowin2 (Non-Linear Model)     :   0.9897
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0787  (months      )
   Biowin4 (Primary Survey Model) :   3.8237  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4156
   Biowin6 (MITI Non-Linear Model):   0.1891
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.4956
 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):  8.65E-008 Pa (6.49E-010 mm Hg)
  Log Koa (Koawin est  ): 13.952
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  34.7 
       Octanol/air (Koa) model:  22 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  61.8304 E-12 cm3/molecule-sec
      Half-Life =     0.173 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.076 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1581
      Log Koc:  3.199 

 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 = 0.578 (BCF = 3.781)
       log Kow used: 1.66 (estimated)

 Volatilization from Water:
    Henry LC:  1.25E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.604E+010  hours   (3.585E+009 days)
    Half-Life from Model Lake : 9.387E+011  hours   (3.911E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               2.03  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.94  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       0.000236        4.15         1000       
   Water     31              1.44e+003    1000       
   Soil      68.9            2.88e+003    1000       
   Sediment  0.0883          1.3e+004     0          
     Persistence Time: 1.6e+003 hr




                    

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