ChemSpider 2D Image | 2-{[(2-Methyl-2-propanyl)carbamoyl]amino}-2-oxoethyl 3-cyclohexylpropanoate | C16H28N2O4

2-{[(2-Methyl-2-propanyl)carbamoyl]amino}-2-oxoethyl 3-cyclohexylpropanoate

  • Molecular FormulaC16H28N2O4
  • Average mass312.405 Da
  • Monoisotopic mass312.204895 Da
  • ChemSpider ID1786879

More details:






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

2-{[(2-Methyl-2-propanyl)carbamoyl]amino}-2-oxoethyl 3-cyclohexylpropanoate [ACD/IUPAC Name]
2-{[(2-Methyl-2-propanyl)carbamoyl]amino}-2-oxoethyl-3-cyclohexylpropanoat [German] [ACD/IUPAC Name]
3-Cyclohexylpropanoate de 2-{[(2-méthyl-2-propanyl)carbamoyl]amino}-2-oxoéthyle [French] [ACD/IUPAC Name]
Cyclohexanepropanoic acid, 2-[[[(1,1-dimethylethyl)amino]carbonyl]amino]-2-oxoethyl ester [ACD/Index Name]
3-cyclohexylpropionic acid [2-(tert-butylcarbamoylamino)-2-keto-ethyl] ester

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

MLS000570204 [DBID]
SMR000150169 [DBID]
ZINC03276633 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.482
Molar Refractivity: 83.1±0.3 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.83
ACD/LogD (pH 5.5): 3.72
ACD/BCF (pH 5.5): 396.99
ACD/KOC (pH 5.5): 2522.29
ACD/LogD (pH 7.4): 3.72
ACD/BCF (pH 7.4): 393.75
ACD/KOC (pH 7.4): 2501.75
Polar Surface Area: 85 Å2
Polarizability: 32.9±0.5 10-24cm3
Surface Tension: 39.0±3.0 dyne/cm
Molar Volume: 291.5±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) =  5.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  500.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  212.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.73E-010  (Modified Grain method)
    Subcooled liquid VP: 2.71E-008 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):  0.4449
       log Kow used: 5.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.8245 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters
       Imides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.99E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.522E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.11  (KowWin est)
  Log Kaw used:  -8.913  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.023
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5891
   Biowin2 (Non-Linear Model)     :   0.7168
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4369  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4725  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4546
   Biowin6 (MITI Non-Linear Model):   0.2230
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0477
 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):  3.61E-006 Pa (2.71E-008 mm Hg)
  Log Koa (Koawin est  ): 14.023
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.83 
       Octanol/air (Koa) model:  25.9 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.968 
       Mackay model           :  0.985 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  16.0672 E-12 cm3/molecule-sec
      Half-Life =     0.666 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.988 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.976 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  817.1
      Log Koc:  2.912 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.540E-001  L/mol-sec
  Kb Half-Life at pH 8:      52.081  days   
  Kb Half-Life at pH 7:       1.426  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.238 (BCF = 1732)
       log Kow used: 5.11 (estimated)

 Volatilization from Water:
    Henry LC:  2.99E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.461E+007  hours   (1.442E+006 days)
    Half-Life from Model Lake : 3.776E+008  hours   (1.573E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              80.90  percent
    Total biodegradation:        0.70  percent
    Total sludge adsorption:    80.20  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       0.00791         16           1000       
   Water     7.64            900          1000       
   Soil      70.2            1.8e+003     1000       
   Sediment  22.1            8.1e+003     0          
     Persistence Time: 2.31e+003 hr




                    

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