ChemSpider 2D Image | N-(2-Furoyl)glycyl-N-cyclohexyl-N~2~-(4-fluorophenyl)glycinamide | C21H24FN3O4

N-(2-Furoyl)glycyl-N-cyclohexyl-N2-(4-fluorophenyl)glycinamide

  • Molecular FormulaC21H24FN3O4
  • Average mass401.431 Da
  • Monoisotopic mass401.175079 Da
  • ChemSpider ID2462982

More details:

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

Glycinamide, N-(2-furanylcarbonyl)glycyl-N-cyclohexyl-N2-(4-fluorophenyl)- [ACD/Index Name]
N-(2-Furoyl)glycyl-N-cyclohexyl-N2-(4-fluorophenyl)glycinamide [ACD/IUPAC Name]
N-(2-Furoyl)glycyl-N-cyclohexyl-N2-(4-fluorophényl)glycinamide [French] [ACD/IUPAC Name]
N-(2-Furoyl)glycyl-N-cyclohexyl-N2-(4-fluorphenyl)glycinamid [German] [ACD/IUPAC Name]
N-[(CYCLOHEXYLCARBAMOYL)METHYL]-N-(4-FLUOROPHENYL)-2-(FURAN-2-YLFORMAMIDO)ACETAMIDE
N-[(CYCLOHEXYLCARBAMOYL)METHYL]-N-(4-FLUOROPHENYL)-2-[(FURAN-2-YL)FORMAMIDO]ACETAMIDE

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

ASN 05586110 [DBID]
ZINC04875959 [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: 680.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 99.9±3.0 kJ/mol
Flash Point: 365.4±31.5 °C
Index of Refraction: 1.587
Molar Refractivity: 104.5±0.4 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 2.20
ACD/LogD (pH 5.5): 1.81
ACD/BCF (pH 5.5): 13.89
ACD/KOC (pH 5.5): 228.82
ACD/LogD (pH 7.4): 1.81
ACD/BCF (pH 7.4): 13.89
ACD/KOC (pH 7.4): 228.82
Polar Surface Area: 92 Å2
Polarizability: 41.4±0.5 10-24cm3
Surface Tension: 55.4±5.0 dyne/cm
Molar Volume: 310.7±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) =  2.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  628.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  272.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.42E-014  (Modified Grain method)
    Subcooled liquid VP: 1.3E-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):  52.07
       log Kow used: 2.06 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  12266 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.72E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.455E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.06  (KowWin est)
  Log Kaw used:  -12.818  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.878
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3769
   Biowin2 (Non-Linear Model)     :   0.0058
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7425  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.8983  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1826
   Biowin6 (MITI Non-Linear Model):   0.0005
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0442
 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):  1.73E-009 Pa (1.3E-011 mm Hg)
  Log Koa (Koawin est  ): 14.878
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.73E+003 
       Octanol/air (Koa) model:  185 
   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 =  76.9534 E-12 cm3/molecule-sec
      Half-Life =     0.139 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.668 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    :  2575
      Log Koc:  3.411 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.887 (BCF = 7.715)
       log Kow used: 2.06 (estimated)

 Volatilization from Water:
    Henry LC:  3.72E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.153E+011  hours   (1.314E+010 days)
    Half-Life from Model Lake :  3.44E+012  hours   (1.433E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               2.30  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.21  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       0.00204         3.34         1000       
   Water     21.9            4.32e+003    1000       
   Soil      78              8.64e+003    1000       
   Sediment  0.0957          3.89e+004    0          
     Persistence Time: 3.12e+003 hr

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