ChemSpider 2D Image | N-[2-(Cyclohexylamino)-2-oxoethyl]-N-(4-ethoxyphenyl)-N'-(4-methyl-2-pyridinyl)succinamide | C26H34N4O4

N-[2-(Cyclohexylamino)-2-oxoethyl]-N-(4-ethoxyphenyl)-N'-(4-methyl-2-pyridinyl)succinamide

  • Molecular FormulaC26H34N4O4
  • Average mass466.573 Da
  • Monoisotopic mass466.257996 Da
  • ChemSpider ID2459570

More details:

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

Butanediamide, N1-[2-(cyclohexylamino)-2-oxoethyl]-N1-(4-ethoxyphenyl)-N4-(4-methyl-2-pyridinyl)- [ACD/Index Name]
N-[2-(Cyclohexylamino)-2-oxoethyl]-N-(4-ethoxyphenyl)-N'-(4-methyl-2-pyridinyl)succinamid [German] [ACD/IUPAC Name]
N-[2-(Cyclohexylamino)-2-oxoethyl]-N-(4-ethoxyphenyl)-N'-(4-methyl-2-pyridinyl)succinamide [ACD/IUPAC Name]
N-[2-(Cyclohexylamino)-2-oxoéthyl]-N-(4-éthoxyphényl)-N'-(4-méthyl-2-pyridinyl)succinamide [French] [ACD/IUPAC Name]
N-[(CYCLOHEXYLCARBAMOYL)METHYL]-N-(4-ETHOXYPHENYL)-N`-(4-METHYLPYRIDIN-2-YL)BUTANEDIAMIDE
N-[(CYCLOHEXYLCARBAMOYL)METHYL]-N-(4-ETHOXYPHENYL)-N`-(4-METHYLPYRIDIN-2-YL)SUCCINAMIDE

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

ASN 05548997 [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: 751.0±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.5 mmHg at 25°C
Enthalpy of Vaporization: 109.5±3.0 kJ/mol
Flash Point: 408.0±32.9 °C
Index of Refraction: 1.588
Molar Refractivity: 129.9±0.4 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: 2.92
ACD/LogD (pH 5.5): 2.74
ACD/BCF (pH 5.5): 71.04
ACD/KOC (pH 5.5): 729.51
ACD/LogD (pH 7.4): 2.76
ACD/BCF (pH 7.4): 73.30
ACD/KOC (pH 7.4): 752.65
Polar Surface Area: 101 Å2
Polarizability: 51.5±0.5 10-24cm3
Surface Tension: 56.3±5.0 dyne/cm
Molar Volume: 386.1±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) =  3.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  715.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  313.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.69E-017  (Modified Grain method)
    Subcooled liquid VP: 6.39E-014 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):  0.9525
       log Kow used: 3.62 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  255.08 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.06E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.378E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.62  (KowWin est)
  Log Kaw used:  -17.903  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.523
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1879
   Biowin2 (Non-Linear Model)     :   0.9965
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6583  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.7807  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2738
   Biowin6 (MITI Non-Linear Model):   0.0297
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6245
 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):  8.52E-012 Pa (6.39E-014 mm Hg)
  Log Koa (Koawin est  ): 21.523
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.52E+005 
       Octanol/air (Koa) model:  8.18E+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 =  56.6443 E-12 cm3/molecule-sec
      Half-Life =     0.189 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.266 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  2.377E+005
      Log Koc:  5.376 

 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 = 2.085 (BCF = 121.8)
       log Kow used: 3.62 (estimated)

 Volatilization from Water:
    Henry LC:  3.06E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.133E+016  hours   (1.722E+015 days)
    Half-Life from Model Lake : 4.509E+017  hours   (1.879E+016 days)

 Removal In Wastewater Treatment:
    Total removal:              16.06  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    15.85  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       1.85e-006       4.53         1000       
   Water     4.56            4.32e+003    1000       
   Soil      94.7            8.64e+003    1000       
   Sediment  0.694           3.89e+004    0          
     Persistence Time: 7.74e+003 hr

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