ChemSpider 2D Image | N-(2-{[2-(Cyclohexylamino)-2-oxo-1-(3-pyridinyl)ethyl](2-furylmethyl)amino}-2-oxoethyl)-2-furamide | C25H28N4O5

N-(2-{[2-(Cyclohexylamino)-2-oxo-1-(3-pyridinyl)ethyl](2-furylmethyl)amino}-2-oxoethyl)-2-furamide

  • Molecular FormulaC25H28N4O5
  • Average mass464.514 Da
  • Monoisotopic mass464.205963 Da
  • ChemSpider ID561346

More details:

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

3-Pyridineacetamide, N-cyclohexyl-α-[[2-[(2-furanylcarbonyl)amino]acetyl](2-furanylmethyl)amino]- [ACD/Index Name]
N-(2-{[2-(Cyclohexylamino)-2-oxo-1-(3-pyridinyl)ethyl](2-furylmethyl)amino}-2-oxoethyl)-2-furamid [German] [ACD/IUPAC Name]
N-(2-{[2-(Cyclohexylamino)-2-oxo-1-(3-pyridinyl)ethyl](2-furylmethyl)amino}-2-oxoethyl)-2-furamide [ACD/IUPAC Name]
N-(2-{[2-(Cyclohexylamino)-2-oxo-1-(3-pyridinyl)éthyl](2-furylméthyl)amino}-2-oxoéthyl)-2-furamide [French] [ACD/IUPAC Name]
N-CYCLOHEXYL-2-[2-(FURAN-2-YLFORMAMIDO)-N-(FURAN-2-YLMETHYL)ACETAMIDO]-2-(PYRIDIN-3-YL)ACETAMIDE
N-CYCLOHEXYL-2-{2-[(FURAN-2-YL)FORMAMIDO]-N-[(FURAN-2-YL)METHYL]ACETAMIDO}-2-(PYRIDIN-3-YL)ACETAMIDE

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

ASN 05585985 [DBID]
MLS000033127 [DBID]
SMR000005204 [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: 785.7±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.7 mmHg at 25°C
Enthalpy of Vaporization: 114.3±3.0 kJ/mol
Flash Point: 429.0±32.9 °C
Index of Refraction: 1.611
Molar Refractivity: 124.0±0.4 cm3
#H bond acceptors: 9
#H bond donors: 2
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 2.08
ACD/LogD (pH 5.5): 2.02
ACD/BCF (pH 5.5): 20.03
ACD/KOC (pH 5.5): 296.56
ACD/LogD (pH 7.4): 2.02
ACD/BCF (pH 7.4): 20.25
ACD/KOC (pH 7.4): 299.70
Polar Surface Area: 118 Å2
Polarizability: 49.1±0.5 10-24cm3
Surface Tension: 62.4±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) =  2.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  705.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  308.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.85E-017  (Modified Grain method)
    Subcooled liquid VP: 1.19E-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):  113.8
       log Kow used: 2.72 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  58534 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.16E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.216E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.72  (KowWin est)
  Log Kaw used:  -18.324  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.044
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0023
   Biowin2 (Non-Linear Model)     :   0.9452
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7958  (months      )
   Biowin4 (Primary Survey Model) :   3.7751  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1462
   Biowin6 (MITI Non-Linear Model):   0.0028
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6897
 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):  1.59E-011 Pa (1.19E-013 mm Hg)
  Log Koa (Koawin est  ): 21.044
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.89E+005 
       Octanol/air (Koa) model:  2.72E+008 
   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 = 196.1994 E-12 cm3/molecule-sec
      Half-Life =     0.055 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.654 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    :  2.757E+005
      Log Koc:  5.440 

 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 = 1.396 (BCF = 24.92)
       log Kow used: 2.72 (estimated)

 Volatilization from Water:
    Henry LC:  1.16E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.088E+017  hours   (4.533E+015 days)
    Half-Life from Model Lake : 1.187E+018  hours   (4.945E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               3.90  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.79  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       1.12e-006       1.31         1000       
   Water     12.5            1.44e+003    1000       
   Soil      87.4            2.88e+003    1000       
   Sediment  0.166           1.3e+004     0          
     Persistence Time: 2.53e+003 hr

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