ChemSpider 2D Image | N-(2-Furoyl)glycyl-N-cyclohexyl-N~2~-[4-(ethoxycarbonyl)phenyl]glycinamide | C24H29N3O6

N-(2-Furoyl)glycyl-N-cyclohexyl-N2-[4-(ethoxycarbonyl)phenyl]glycinamide

  • Molecular FormulaC24H29N3O6
  • Average mass455.504 Da
  • Monoisotopic mass455.205627 Da
  • ChemSpider ID2462994

More details:

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

Glycinamide, N-(2-furanylcarbonyl)glycyl-N-cyclohexyl-N2-[4-(ethoxycarbonyl)phenyl]- [ACD/Index Name]
N-(2-Furoyl)glycyl-N-cyclohexyl-N2-[4-(ethoxycarbonyl)phenyl]glycinamid [German] [ACD/IUPAC Name]
N-(2-Furoyl)glycyl-N-cyclohexyl-N2-[4-(ethoxycarbonyl)phenyl]glycinamide [ACD/IUPAC Name]
N-(2-Furoyl)glycyl-N-cyclohexyl-N2-[4-(éthoxycarbonyl)phényl]glycinamide [French] [ACD/IUPAC Name]
ETHYL 4-{N-[(CYCLOHEXYLCARBAMOYL)METHYL]-2-(FURAN-2-YLFORMAMIDO)ACETAMIDO}BENZOATE
ETHYL 4-{N-[(CYCLOHEXYLCARBAMOYL)METHYL]-2-[(FURAN-2-YL)FORMAMIDO]ACETAMIDO}BENZOATE

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

ASN 05586147 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 733.8±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 107.1±3.0 kJ/mol
Flash Point: 397.6±32.9 °C
Index of Refraction: 1.588
Molar Refractivity: 120.1±0.4 cm3
#H bond acceptors: 9
#H bond donors: 2
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: 2.72
ACD/LogD (pH 5.5): 2.10
ACD/BCF (pH 5.5): 23.27
ACD/KOC (pH 5.5): 331.08
ACD/LogD (pH 7.4): 2.10
ACD/BCF (pH 7.4): 23.27
ACD/KOC (pH 7.4): 331.08
Polar Surface Area: 118 Å2
Polarizability: 47.6±0.5 10-24cm3
Surface Tension: 57.8±5.0 dyne/cm
Molar Volume: 356.9±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) =  2.58

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  692.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  302.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.1E-016  (Modified Grain method)
    Subcooled liquid VP: 2.65E-013 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):  8.565
       log Kow used: 2.58 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6966.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.72E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.470E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.58  (KowWin est)
  Log Kaw used:  -14.954  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.534
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3353
   Biowin2 (Non-Linear Model)     :   0.9998
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1701  (months      )
   Biowin4 (Primary Survey Model) :   4.0358  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3979
   Biowin6 (MITI Non-Linear Model):   0.0896
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9259
 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):  3.53E-011 Pa (2.65E-013 mm Hg)
  Log Koa (Koawin est  ): 17.534
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.49E+004 
       Octanol/air (Koa) model:  8.39E+004 
   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 =  78.4379 E-12 cm3/molecule-sec
      Half-Life =     0.136 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.636 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    :  1374
      Log Koc:  3.138 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.327E-001  L/mol-sec
  Kb Half-Life at pH 8:      60.434  days   
  Kb Half-Life at pH 7:       1.655  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.289 (BCF = 19.44)
       log Kow used: 2.58 (estimated)

 Volatilization from Water:
    Henry LC:  2.72E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.594E+013  hours   (1.914E+012 days)
    Half-Life from Model Lake : 5.012E+014  hours   (2.088E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               3.34  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.24  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       0.00116         3.27         1000       
   Water     13.8            1.44e+003    1000       
   Soil      86              2.88e+003    1000       
   Sediment  0.138           1.3e+004     0          
     Persistence Time: 2.41e+003 hr

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