ChemSpider 2D Image | Ethyl 4-[(cyclohexylcarbamoyl)amino]benzoate | C16H22N2O3

Ethyl 4-[(cyclohexylcarbamoyl)amino]benzoate

  • Molecular FormulaC16H22N2O3
  • Average mass290.358 Da
  • Monoisotopic mass290.163055 Da
  • ChemSpider ID747275

More details:

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

4-[(Cyclohexylcarbamoyl)amino]benzoate d'éthyle [French] [ACD/IUPAC Name]
Benzoic acid, 4-[[(cyclohexylamino)carbonyl]amino]-, ethyl ester [ACD/Index Name]
ETHYL 4-(((CYCLOHEXYLAMINO)CARBONYL)AMINO)BENZOATE
Ethyl 4-[(cyclohexylcarbamoyl)amino]benzoate [ACD/IUPAC Name]
ethyl 4-{[(cyclohexylamino)carbonyl]amino}benzoate
Ethyl-4-[(cyclohexylcarbamoyl)amino]benzoat [German] [ACD/IUPAC Name]
MFCD01472406 [MDL number]
4-(3-Cyclohexyl-ureido)-benzoic acid ethyl ester
544438-17-7 [RN]
AC1LH0TY
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-329/42295029 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 417.8±37.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 67.1±3.0 kJ/mol
    Flash Point: 206.5±26.5 °C
    Index of Refraction: 1.553
    Molar Refractivity: 80.3±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 4.11
    ACD/LogD (pH 5.5): 3.37
    ACD/BCF (pH 5.5): 215.11
    ACD/KOC (pH 5.5): 1626.78
    ACD/LogD (pH 7.4): 3.37
    ACD/BCF (pH 7.4): 215.11
    ACD/KOC (pH 7.4): 1626.77
    Polar Surface Area: 67 Å2
    Polarizability: 31.8±0.5 10-24cm3
    Surface Tension: 47.3±5.0 dyne/cm
    Molar Volume: 251.0±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) =  4.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  430.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  169.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.87E-008  (Modified Grain method)
    Subcooled liquid VP: 1.53E-006 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):  3.885
       log Kow used: 4.16 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.1444 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.87E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.789E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.16  (KowWin est)
  Log Kaw used:  -9.551  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.711
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7835
   Biowin2 (Non-Linear Model)     :   0.9510
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6977  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6578  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3858
   Biowin6 (MITI Non-Linear Model):   0.1934
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0120
 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):  0.000204 Pa (1.53E-006 mm Hg)
  Log Koa (Koawin est  ): 13.711
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0147 
       Octanol/air (Koa) model:  12.6 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.347 
       Mackay model           :  0.541 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  35.5504 E-12 cm3/molecule-sec
      Half-Life =     0.301 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.610 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.444 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  161.9
      Log Koc:  2.209 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.183E-002  L/mol-sec
  Kb Half-Life at pH 8:       1.856  years  
  Kb Half-Life at pH 7:      18.565  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.506 (BCF = 320.6)
       log Kow used: 4.16 (estimated)

 Volatilization from Water:
    Henry LC:  6.87E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.452E+008  hours   (6.051E+006 days)
    Half-Life from Model Lake : 1.584E+009  hours   (6.601E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              37.86  percent
    Total biodegradation:        0.38  percent
    Total sludge adsorption:    37.48  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       8.25e-005       7.22         1000       
   Water     10.7            900          1000       
   Soil      85.6            1.8e+003     1000       
   Sediment  3.67            8.1e+003     0          
     Persistence Time: 1.91e+003 hr

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