ChemSpider 2D Image | 2-[(2-Methylcyclohexyl)amino]-2-oxoethyl 3,4,5-triethoxybenzoate | C22H33NO6

2-[(2-Methylcyclohexyl)amino]-2-oxoethyl 3,4,5-triethoxybenzoate

  • Molecular FormulaC22H33NO6
  • Average mass407.500 Da
  • Monoisotopic mass407.230774 Da
  • ChemSpider ID4407938

More details:

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

2-[(2-Methylcyclohexyl)amino]-2-oxoethyl 3,4,5-triethoxybenzoate [ACD/IUPAC Name]
2-[(2-Methylcyclohexyl)amino]-2-oxoethyl-3,4,5-triethoxybenzoat [German] [ACD/IUPAC Name]
3,4,5-Triéthoxybenzoate de 2-[(2-méthylcyclohexyl)amino]-2-oxoéthyle [French] [ACD/IUPAC Name]
Benzoic acid, 3,4,5-triethoxy-, 2-[(2-methylcyclohexyl)amino]-2-oxoethyl ester [ACD/Index Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.1±0.1 g/cm3
Boiling Point: 535.1±20.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.1±3.0 kJ/mol
Flash Point: 277.4±21.8 °C
Index of Refraction: 1.523
Molar Refractivity: 109.6±0.4 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 0
ACD/LogP: 4.55
ACD/LogD (pH 5.5): 3.79
ACD/BCF (pH 5.5): 443.48
ACD/KOC (pH 5.5): 2730.44
ACD/LogD (pH 7.4): 3.79
ACD/BCF (pH 7.4): 443.48
ACD/KOC (pH 7.4): 2730.44
Polar Surface Area: 83 Å2
Polarizability: 43.4±0.5 10-24cm3
Surface Tension: 44.5±5.0 dyne/cm
Molar Volume: 358.4±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) =  4.47

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  532.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  227.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.72E-011  (Modified Grain method)
    Subcooled liquid VP: 4.09E-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):  0.418
       log Kow used: 4.47 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.5226 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.58E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.489E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.47  (KowWin est)
  Log Kaw used:  -11.407  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.877
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3336
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2103  (months      )
   Biowin4 (Primary Survey Model) :   3.9255  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8754
   Biowin6 (MITI Non-Linear Model):   0.6867
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1678
 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):  5.45E-007 Pa (4.09E-009 mm Hg)
  Log Koa (Koawin est  ): 15.877
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.5 
       Octanol/air (Koa) model:  1.85E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.995 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  92.2930 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): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6853
      Log Koc:  3.836 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  7.649E-002  L/mol-sec
  Kb Half-Life at pH 8:     104.877  days   
  Kb Half-Life at pH 7:       2.871  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.743 (BCF = 552.9)
       log Kow used: 4.47 (estimated)

 Volatilization from Water:
    Henry LC:  9.58E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.234E+010  hours   (5.141E+008 days)
    Half-Life from Model Lake : 1.346E+011  hours   (5.608E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              54.44  percent
    Total biodegradation:        0.51  percent
    Total sludge adsorption:    53.93  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       0.000139        2.78         1000       
   Water     7.75            1.44e+003    1000       
   Soil      85.1            2.88e+003    1000       
   Sediment  7.13            1.3e+004     0          
     Persistence Time: 3.08e+003 hr

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