ChemSpider 2D Image | N-{2-[(4-Fluorophenyl){1-(2-furyl)-2-[(2-methyl-2-butanyl)amino]-2-oxoethyl}amino]-2-oxoethyl}-2-thiophenecarboxamide | C24H26FN3O4S

N-{2-[(4-Fluorophenyl){1-(2-furyl)-2-[(2-methyl-2-butanyl)amino]-2-oxoethyl}amino]-2-oxoethyl}-2-thiophenecarboxamide

  • Molecular FormulaC24H26FN3O4S
  • Average mass471.544 Da
  • Monoisotopic mass471.162811 Da
  • ChemSpider ID2466425

More details:

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

2-Furanacetamide, N-(1,1-dimethylpropyl)-α-[(4-fluorophenyl)[2-[(2-thienylcarbonyl)amino]acetyl]amino]- [ACD/Index Name]
N-{2-[(4-Fluorophenyl){1-(2-furyl)-2-[(2-methyl-2-butanyl)amino]-2-oxoethyl}amino]-2-oxoethyl}-2-thiophenecarboxamide [ACD/IUPAC Name]
N-{2-[(4-Fluorophényl){1-(2-furyl)-2-[(2-méthyl-2-butanyl)amino]-2-oxoéthyl}amino]-2-oxoéthyl}-2-thiophènecarboxamide [French] [ACD/IUPAC Name]
N-{2-[(4-Fluorphenyl){1-(2-furyl)-2-[(2-methyl-2-butanyl)amino]-2-oxoethyl}amino]-2-oxoethyl}-2-thiophencarboxamid [German] [ACD/IUPAC Name]
2-[N-(4-FLUOROPHENYL)-2-(THIOPHEN-2-YLFORMAMIDO)ACETAMIDO]-2-(FURAN-2-YL)-N-(2-METHYLBUTAN-2-YL)ACETAMIDE
2-[N-(4-FLUOROPHENYL)-2-[(THIOPHEN-2-YL)FORMAMIDO]ACETAMIDO]-2-(FURAN-2-YL)-N-(2-METHYLBUTAN-2-YL)ACETAMIDE

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

ASN 05989584 [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: 699.1±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 102.4±3.0 kJ/mol
Flash Point: 376.6±31.5 °C
Index of Refraction: 1.593
Molar Refractivity: 125.0±0.3 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 3.39
ACD/LogD (pH 5.5): 2.95
ACD/BCF (pH 5.5): 103.75
ACD/KOC (pH 5.5): 965.28
ACD/LogD (pH 7.4): 2.95
ACD/BCF (pH 7.4): 103.75
ACD/KOC (pH 7.4): 965.27
Polar Surface Area: 120 Å2
Polarizability: 49.5±0.5 10-24cm3
Surface Tension: 50.8±3.0 dyne/cm
Molar Volume: 368.7±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) =  4.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  683.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  298.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.17E-016  (Modified Grain method)
    Subcooled liquid VP: 4.65E-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):  0.3447
       log Kow used: 4.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  281.69 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.79E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.506E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.10  (KowWin est)
  Log Kaw used:  -13.943  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.043
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1596
   Biowin2 (Non-Linear Model)     :   0.0004
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3754  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.6437  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0533
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.3097
 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):  6.2E-011 Pa (4.65E-013 mm Hg)
  Log Koa (Koawin est  ): 18.043
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.84E+004 
       Octanol/air (Koa) model:  2.71E+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 = 130.4516 E-12 cm3/molecule-sec
      Half-Life =     0.082 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.984 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    :  1.016E+005
      Log Koc:  5.007 

 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 = 2.455 (BCF = 285.1)
       log Kow used: 4.10 (estimated)

 Volatilization from Water:
    Henry LC:  2.79E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.557E+012  hours   (1.899E+011 days)
    Half-Life from Model Lake : 4.971E+013  hours   (2.071E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              34.83  percent
    Total biodegradation:        0.36  percent
    Total sludge adsorption:    34.47  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       0.00179         1.97         1000       
   Water     4.17            4.32e+003    1000       
   Soil      93.5            8.64e+003    1000       
   Sediment  2.33            3.89e+004    0          
     Persistence Time: 7.65e+003 hr

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