ChemSpider 2D Image | Ethyl 4-({[3-(2-furylmethyl)-2,5-dioxo-1-phenyl-4-imidazolidinyl]acetyl}amino)benzoate | C25H23N3O6

Ethyl 4-({[3-(2-furylmethyl)-2,5-dioxo-1-phenyl-4-imidazolidinyl]acetyl}amino)benzoate

  • Molecular FormulaC25H23N3O6
  • Average mass461.467 Da
  • Monoisotopic mass461.158691 Da
  • ChemSpider ID17520561

More details:






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

4-({2-[3-(2-Furylméthyl)-2,5-dioxo-1-phényl-4-imidazolidinyl]acétyl}amino)benzoate d'éthyle [French] [ACD/IUPAC Name]
Benzoic acid, 4-[[2-[3-(2-furanylmethyl)-2,5-dioxo-1-phenyl-4-imidazolidinyl]acetyl]amino]-, ethyl ester [ACD/Index Name]
Ethyl 4-({[3-(2-furylmethyl)-2,5-dioxo-1-phenyl-4-imidazolidinyl]acetyl}amino)benzoate [ACD/IUPAC Name]
Ethyl 4-({[3-(2-furylmethyl)-2,5-dioxo-1-phenylimidazolidin-4-yl]acetyl}amino)benzoate
Ethyl-4-({[3-(2-furylmethyl)-2,5-dioxo-1-phenyl-4-imidazolidinyl]acetyl}amino)benzoat [German] [ACD/IUPAC Name]
1043878-53-0 [RN]
4-[2-(3-Furan-2-ylmethyl-2,5-dioxo-1-phenyl-imidazolidin-4-yl)-acetylamino]-benzoic acid ethyl ester
benzoic acid, 4-[[[3-(2-furanylmethyl)-2,5-dioxo-1-phenyl-4-imidazolidinyl]acetyl]amino]-, ethyl ester
ethyl 4-({[3-(furan-2-ylmethyl)-2,5-dioxo-1-phenylimidazolidin-4-yl]acetyl}amino)benzoate
ethyl 4-(2-(3-(furan-2-ylmethyl)-2,5-dioxo-1-phenylimidazolidin-4-yl)acetamido)benzoate
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.632
Molar Refractivity: 122.1±0.3 cm3
#H bond acceptors: 9
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 3.62
ACD/LogD (pH 5.5): 3.16
ACD/BCF (pH 5.5): 147.50
ACD/KOC (pH 5.5): 1241.76
ACD/LogD (pH 7.4): 3.16
ACD/BCF (pH 7.4): 147.50
ACD/KOC (pH 7.4): 1241.76
Polar Surface Area: 109 Å2
Polarizability: 48.4±0.5 10-24cm3
Surface Tension: 61.0±3.0 dyne/cm
Molar Volume: 342.1±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) =  1.95

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  708.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  310.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.2E-017  (Modified Grain method)
    Subcooled liquid VP: 9.78E-014 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):  27.04
       log Kow used: 1.95 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.091329 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.36E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.392E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.95  (KowWin est)
  Log Kaw used:  -16.255  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.205
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0403
   Biowin2 (Non-Linear Model)     :   0.9935
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2874  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6212  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0358
   Biowin6 (MITI Non-Linear Model):   0.0045
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4824
 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):  1.3E-011 Pa (9.78E-014 mm Hg)
  Log Koa (Koawin est  ): 18.205
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.3E+005 
       Octanol/air (Koa) model:  3.94E+005 
   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 = 141.1797 E-12 cm3/molecule-sec
      Half-Life =     0.076 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.909 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  3.189E+004
      Log Koc:  4.504 

 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 = 0.805 (BCF = 6.375)
       log Kow used: 1.95 (estimated)

 Volatilization from Water:
    Henry LC:  1.36E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.248E+014  hours   (3.853E+013 days)
    Half-Life from Model Lake : 1.009E+016  hours   (4.204E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               2.20  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.11  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       0.000292        1.82         1000       
   Water     24              900          1000       
   Soil      75.9            1.8e+003     1000       
   Sediment  0.0874          8.1e+003     0          
     Persistence Time: 1.39e+003 hr




                    

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