ChemSpider 2D Image | Ethyl 3-[(3-cyclohexylpropanoyl)amino]benzoate | C18H25NO3

Ethyl 3-[(3-cyclohexylpropanoyl)amino]benzoate

  • Molecular FormulaC18H25NO3
  • Average mass303.396 Da
  • Monoisotopic mass303.183441 Da
  • ChemSpider ID777749

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

3-[(3-Cyclohexylpropanoyl)amino]benzoate d'éthyle [French] [ACD/IUPAC Name]
Benzoic acid, 3-[(3-cyclohexyl-1-oxopropyl)amino]-, ethyl ester [ACD/Index Name]
Ethyl 3-[(3-cyclohexylpropanoyl)amino]benzoate [ACD/IUPAC Name]
Ethyl-3-[(3-cyclohexylpropanoyl)amino]benzoat [German] [ACD/IUPAC Name]
3-(3-Cyclohexyl-propionylamino)-benzoic acid ethyl ester
587843-61-6 [RN]
AC1LHMPN
AGN-PC-0JXN6V
AKOS003304155
ethyl 3-(3-cyclohexylpropanamido)benzoate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-652/41845589 [DBID]
ZINC00031718 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 484.1±28.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 74.9±3.0 kJ/mol
    Flash Point: 246.6±24.0 °C
    Index of Refraction: 1.545
    Molar Refractivity: 87.2±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 1
    ACD/LogP: 5.11
    ACD/LogD (pH 5.5): 4.73
    ACD/BCF (pH 5.5): 2323.21
    ACD/KOC (pH 5.5): 8933.92
    ACD/LogD (pH 7.4): 4.73
    ACD/BCF (pH 7.4): 2323.21
    ACD/KOC (pH 7.4): 8933.93
    Polar Surface Area: 55 Å2
    Polarizability: 34.6±0.5 10-24cm3
    Surface Tension: 43.4±3.0 dyne/cm
    Molar Volume: 275.9±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) =  5.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  453.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  185.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.64E-009  (Modified Grain method)
    Subcooled liquid VP: 4.07E-007 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):  0.5455
       log Kow used: 5.07 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.4275 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.69E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.323E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.07  (KowWin est)
  Log Kaw used:  -8.161  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.231
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9874
   Biowin2 (Non-Linear Model)     :   0.9958
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6147  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8444  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5725
   Biowin6 (MITI Non-Linear Model):   0.4851
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5039
 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):  5.43E-005 Pa (4.07E-007 mm Hg)
  Log Koa (Koawin est  ): 13.231
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0553 
       Octanol/air (Koa) model:  4.18 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.666 
       Mackay model           :  0.816 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  20.4852 E-12 cm3/molecule-sec
      Half-Life =     0.522 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.266 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.741 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2560
      Log Koc:  3.408 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.042E-001  L/mol-sec
  Kb Half-Life at pH 8:      76.963  days   
  Kb Half-Life at pH 7:       2.107  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.206 (BCF = 1608)
       log Kow used: 5.07 (estimated)

 Volatilization from Water:
    Henry LC:  1.69E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.034E+006  hours   (2.514E+005 days)
    Half-Life from Model Lake : 6.583E+007  hours   (2.743E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              79.80  percent
    Total biodegradation:        0.69  percent
    Total sludge adsorption:    79.11  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       0.00366         12.5         1000       
   Water     7.82            900          1000       
   Soil      71.4            1.8e+003     1000       
   Sediment  20.8            8.1e+003     0          
     Persistence Time: 2.29e+003 hr

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