ChemSpider 2D Image | Ethyl 4-[({4-[(cyclohexylamino)methyl]-2-methoxyphenoxy}acetyl)amino]benzoate | C25H32N2O5

Ethyl 4-[({4-[(cyclohexylamino)methyl]-2-methoxyphenoxy}acetyl)amino]benzoate

  • Molecular FormulaC25H32N2O5
  • Average mass440.532 Da
  • Monoisotopic mass440.231110 Da
  • ChemSpider ID2233151

More details:

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

4-[(2-{4-[(Cyclohexylamino)méthyl]-2-méthoxyphénoxy}acétyl)amino]benzoate d'éthyle [French] [ACD/IUPAC Name]
Benzoic acid, 4-[[2-[4-[(cyclohexylamino)methyl]-2-methoxyphenoxy]acetyl]amino]-, ethyl ester [ACD/Index Name]
Ethyl 4-[({4-[(cyclohexylamino)methyl]-2-methoxyphenoxy}acetyl)amino]benzoate [ACD/IUPAC Name]
Ethyl-4-[({4-[(cyclohexylamino)methyl]-2-methoxyphenoxy}acetyl)amino]benzoat [German] [ACD/IUPAC Name]
4-[2-(4-Cyclohexylaminomethyl-2-methoxy-phenoxy)-acetylamino]-benzoic acid ethyl ester
ETHYL 4-(2-{4-[(CYCLOHEXYLAMINO)METHYL]-2-METHOXYPHENOXY}ACETAMIDO)BENZOATE
ethyl 4-(2-{4-[(cyclohexylamino)methyl]-2-methoxyphenoxy}acetylamino)benzoate

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

Density: 1.2±0.1 g/cm3
Boiling Point: 637.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 94.1±3.0 kJ/mol
Flash Point: 339.1±31.5 °C
Index of Refraction: 1.576
Molar Refractivity: 122.3±0.4 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 1
ACD/LogP: 5.15
ACD/LogD (pH 5.5): 0.79
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.60
ACD/LogD (pH 7.4): 1.76
ACD/BCF (pH 7.4): 4.07
ACD/KOC (pH 7.4): 24.42
Polar Surface Area: 86 Å2
Polarizability: 48.5±0.5 10-24cm3
Surface Tension: 51.4±5.0 dyne/cm
Molar Volume: 369.5±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) =  4.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  594.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  256.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.95E-013  (Modified Grain method)
    Subcooled liquid VP: 1E-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):  0.1062
       log Kow used: 4.93 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.6837 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.33E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.610E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.93  (KowWin est)
  Log Kaw used:  -14.752  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.682
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3398
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2198  (months      )
   Biowin4 (Primary Survey Model) :   3.8440  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5082
   Biowin6 (MITI Non-Linear Model):   0.1380
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3697
 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):  1.33E-008 Pa (1E-010 mm Hg)
  Log Koa (Koawin est  ): 19.682
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  225 
       Octanol/air (Koa) model:  1.18E+007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 163.0464 E-12 cm3/molecule-sec
      Half-Life =     0.066 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.787 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6028
      Log Koc:  3.780 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.776E-002  L/mol-sec
  Kb Half-Life at pH 8:     212.462  days   
  Kb Half-Life at pH 7:       5.817  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.093 (BCF = 1239)
       log Kow used: 4.93 (estimated)

 Volatilization from Water:
    Henry LC:  4.33E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.838E+013  hours   (1.183E+012 days)
    Half-Life from Model Lake : 3.096E+014  hours   (1.29E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              75.36  percent
    Total biodegradation:        0.66  percent
    Total sludge adsorption:    74.70  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       2.68e-006       1.57         1000       
   Water     6.42            1.44e+003    1000       
   Soil      76.8            2.88e+003    1000       
   Sediment  16.8            1.3e+004     0          
     Persistence Time: 3.42e+003 hr

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