ChemSpider 2D Image | N-(2-{[2-(Cyclohexylamino)-1-(2-furyl)-2-oxoethyl](3-methylbutyl)amino}-2-oxoethyl)-2-furamide | C24H33N3O5

N-(2-{[2-(Cyclohexylamino)-1-(2-furyl)-2-oxoethyl](3-methylbutyl)amino}-2-oxoethyl)-2-furamide

  • Molecular FormulaC24H33N3O5
  • Average mass443.536 Da
  • Monoisotopic mass443.242035 Da
  • ChemSpider ID560663

More details:

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

2-Furanacetamide, N-cyclohexyl-α-[[2-[(2-furanylcarbonyl)amino]acetyl](3-methylbutyl)amino]- [ACD/Index Name]
N-(2-{[2-(Cyclohexylamino)-1-(2-furyl)-2-oxoethyl](3-methylbutyl)amino}-2-oxoethyl)-2-furamid [German] [ACD/IUPAC Name]
N-(2-{[2-(Cyclohexylamino)-1-(2-furyl)-2-oxoethyl](3-methylbutyl)amino}-2-oxoethyl)-2-furamide [ACD/IUPAC Name]
N-(2-{[2-(Cyclohexylamino)-1-(2-furyl)-2-oxoéthyl](3-méthylbutyl)amino}-2-oxoéthyl)-2-furamide [French] [ACD/IUPAC Name]
Furan-2-carboxylic acid {[(cyclohexylcarbamoyl-furan-2-yl-methyl)-(3-methyl-butyl)-carbamoyl]-methyl}-amide
N-CYCLOHEXYL-2-(FURAN-2-YL)-2-[2-(FURAN-2-YLFORMAMIDO)-N-(3-METHYLBUTYL)ACETAMIDO]ACETAMIDE
N-CYCLOHEXYL-2-(FURAN-2-YL)-2-{2-[(FURAN-2-YL)FORMAMIDO]-N-(3-METHYLBUTYL)ACETAMIDO}ACETAMIDE

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

ASN 05584950 [DBID]
MLS000073620 [DBID]
SMR000005191 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 677.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 99.4±3.0 kJ/mol
Flash Point: 363.4±31.5 °C
Index of Refraction: 1.561
Molar Refractivity: 119.9±0.4 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: 3.52
ACD/LogD (pH 5.5): 2.83
ACD/BCF (pH 5.5): 83.50
ACD/KOC (pH 5.5): 826.33
ACD/LogD (pH 7.4): 2.83
ACD/BCF (pH 7.4): 83.50
ACD/KOC (pH 7.4): 826.33
Polar Surface Area: 105 Å2
Polarizability: 47.5±0.5 10-24cm3
Surface Tension: 51.3±5.0 dyne/cm
Molar Volume: 370.6±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) =  4.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  655.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  285.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.38E-015  (Modified Grain method)
    Subcooled liquid VP: 2.58E-012 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):  0.5217
       log Kow used: 4.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  993.41 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.40E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.781E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.09  (KowWin est)
  Log Kaw used:  -13.857  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.947
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1668
   Biowin2 (Non-Linear Model)     :   0.9917
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0564  (months      )
   Biowin4 (Primary Survey Model) :   3.8241  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0215
   Biowin6 (MITI Non-Linear Model):   0.0126
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.2147
 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):  3.44E-010 Pa (2.58E-012 mm Hg)
  Log Koa (Koawin est  ): 17.947
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.72E+003 
       Octanol/air (Koa) model:  2.17E+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 = 195.7847 E-12 cm3/molecule-sec
      Half-Life =     0.055 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.656 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    :  6.647E+004
      Log Koc:  4.823 

 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 = 2.453 (BCF = 283.5)
       log Kow used: 4.09 (estimated)

 Volatilization from Water:
    Henry LC:  3.4E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.627E+012  hours   (1.511E+011 days)
    Half-Life from Model Lake : 3.956E+013  hours   (1.648E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              34.34  percent
    Total biodegradation:        0.35  percent
    Total sludge adsorption:    33.98  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       0.00108         1.31         1000       
   Water     8.52            1.44e+003    1000       
   Soil      88.3            2.88e+003    1000       
   Sediment  3.18            1.3e+004     0          
     Persistence Time: 2.88e+003 hr

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