ChemSpider 2D Image | Ethyl 4-({4-[(diphenylacetyl)amino]butanoyl}amino)butanoate | C24H30N2O4

Ethyl 4-({4-[(diphenylacetyl)amino]butanoyl}amino)butanoate

  • Molecular FormulaC24H30N2O4
  • Average mass410.506 Da
  • Monoisotopic mass410.220551 Da
  • ChemSpider ID2123881

More details:






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

4-({4-[(2,2-Diphénylacétyl)amino]butanoyl}amino)butanoate d'éthyle [French] [ACD/IUPAC Name]
Butanoic acid, 4-[[4-[(2,2-diphenylacetyl)amino]-1-oxobutyl]amino]-, ethyl ester [ACD/Index Name]
Ethyl 4-({4-[(diphenylacetyl)amino]butanoyl}amino)butanoate [ACD/IUPAC Name]
Ethyl-4-({4-[(diphenylacetyl)amino]butanoyl}amino)butanoat [German] [ACD/IUPAC Name]
339346-09-7 [RN]
4-(4-Diphenylacetylamino-butyrylamino)-butyric acid ethyl ester
ethyl 4-[4-(2,2-diphenylacetylamino)butanoylamino]butanoate
ethyl 4-[4-[(2,2-diphenylacetyl)amino]butanoylamino]butanoate

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

MLS000576541 [DBID]
SMR000185926 [DBID]
ZINC04030558 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 668.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 98.3±3.0 kJ/mol
Flash Point: 358.1±31.5 °C
Index of Refraction: 1.543
Molar Refractivity: 115.6±0.3 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 0
ACD/LogP: 2.36
ACD/LogD (pH 5.5): 2.87
ACD/BCF (pH 5.5): 88.93
ACD/KOC (pH 5.5): 864.43
ACD/LogD (pH 7.4): 2.87
ACD/BCF (pH 7.4): 88.93
ACD/KOC (pH 7.4): 864.43
Polar Surface Area: 85 Å2
Polarizability: 45.8±0.5 10-24cm3
Surface Tension: 44.3±3.0 dyne/cm
Molar Volume: 366.5±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) =  3.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  621.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  269.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.15E-014  (Modified Grain method)
    Subcooled liquid VP: 2.01E-011 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):  5.781
       log Kow used: 3.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  15.031 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.30E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.878E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.11  (KowWin est)
  Log Kaw used:  -13.469  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.579
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.4574
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2929  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8365  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5066
   Biowin6 (MITI Non-Linear Model):   0.3503
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6248
 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):  2.68E-009 Pa (2.01E-011 mm Hg)
  Log Koa (Koawin est  ): 16.579
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.12E+003 
       Octanol/air (Koa) model:  9.31E+003 
   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 =  39.9001 E-12 cm3/molecule-sec
      Half-Life =     0.268 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.217 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    :  1.636E+005
      Log Koc:  5.214 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.266E-002  L/mol-sec
  Kb Half-Life at pH 8:     128.021  days   
  Kb Half-Life at pH 7:       3.505  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.697 (BCF = 49.8)
       log Kow used: 3.11 (estimated)

 Volatilization from Water:
    Henry LC:  8.3E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.429E+012  hours   (5.955E+010 days)
    Half-Life from Model Lake : 1.559E+013  hours   (6.497E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               6.74  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.61  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       0.000522        6.43         1000       
   Water     12.5            900          1000       
   Soil      87.2            1.8e+003     1000       
   Sediment  0.364           8.1e+003     0          
     Persistence Time: 1.79e+003 hr




                    

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