N-Cyclopentyl-3-[(4S)-1-{[4-(4-methoxyphenyl)tetrahydro-2H-pyran-4-yl]methyl}-2,5-dioxo-4-imidazolidinyl]propanamide

Molecular FormulaC₂₄H₃₃N₃O₅
Average mass443.536 Da
Monoisotopic mass443.242035 Da
ChemSpider ID17489647

- 1 of 1 defined stereocentres

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Names and Synonyms

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

4-Imidazolidinepropanamide, N-cyclopentyl-2,5-dioxo-1-[[tetrahydro-4-(4-methoxyphenyl)-2H-pyran-4-yl]methyl]-, (4S)- [ACD/Index Name]

N-Cyclopentyl-3-[(4S)-1-{[4-(4-methoxyphenyl)tetrahydro-2H-pyran-4-yl]methyl}-2,5-dioxo-4-imidazolidinyl]propanamid [German] [ACD/IUPAC Name]

N-Cyclopentyl-3-[(4S)-1-{[4-(4-methoxyphenyl)tetrahydro-2H-pyran-4-yl]methyl}-2,5-dioxo-4-imidazolidinyl]propanamide [ACD/IUPAC Name]

N-Cyclopentyl-3-[(4S)-1-{[4-(4-méthoxyphényl)tétrahydro-2H-pyran-4-yl]méthyl}-2,5-dioxo-4-imidazolidinyl]propanamide [French] [ACD/IUPAC Name]

956189-33-6 [RN]

N-cyclopentyl-3-[(4S)-1-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-2,5-dioxoimidazolidin-4-yl]propanamide

N-cyclopentyl-3-[(4S)-1-{[4-(4-methoxyphenyl)tetrahydro-2H-pyran-4-yl]methyl}-2,5-dioxoimidazolidin-4-yl]propanamide

Experimental data
Predicted - ACD/Labs
Predicted - EPISuite
Predicted - ChemAxon
Predicted - Mcule

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

Density:	1.3±0.1 g/cm³
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction:	1.589
Molar Refractivity:	119.0±0.4 cm³
#H bond acceptors:	8
#H bond donors:	2
#Freely Rotating Bonds:	8
#Rule of 5 Violations:	0

ACD/LogP:	1.41
ACD/LogD (pH 5.5):	2.14
ACD/BCF (pH 5.5):	24.83
ACD/KOC (pH 5.5):	346.73
ACD/LogD (pH 7.4):	2.09
ACD/BCF (pH 7.4):	22.08
ACD/KOC (pH 7.4):	308.33
Polar Surface Area:	97 Å²
Polarizability:	47.2±0.5 10^-24cm³
Surface Tension:	56.1±5.0 dyne/cm
Molar Volume:	353.0±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) =  2.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  701.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  306.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.08E-016  (Modified Grain method)
    Subcooled liquid VP: 1.54E-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):  4.57
       log Kow used: 2.99 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.4202 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.67E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.379E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.99  (KowWin est)
  Log Kaw used:  -17.962  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.952
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3472
   Biowin2 (Non-Linear Model)     :   0.0292
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8859  (months      )
   Biowin4 (Primary Survey Model) :   3.3272  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1478
   Biowin6 (MITI Non-Linear Model):   0.0127
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4098
 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):  2.05E-011 Pa (1.54E-013 mm Hg)
  Log Koa (Koawin est  ): 20.952
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.46E+005 
       Octanol/air (Koa) model:  2.2E+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 =  91.9774 E-12 cm3/molecule-sec
      Half-Life =     0.116 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.395 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    :  2211
      Log Koc:  3.345 

 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 = 1.603 (BCF = 40.06)
       log Kow used: 2.99 (estimated)

 Volatilization from Water:
    Henry LC:  2.67E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.618E+016  hours   (1.924E+015 days)
    Half-Life from Model Lake : 5.038E+017  hours   (2.099E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               5.61  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.48  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       1.86e-006       2.79         1000       
   Water     10.8            1.44e+003    1000       
   Soil      89              2.88e+003    1000       
   Sediment  0.263           1.3e+004     0          
     Persistence Time: 2.68e+003 hr

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N-Cyclopentyl-3-[(4S)-1-{[4-(4-methoxyphenyl)tetrahydro-2H-pyran-4-yl]methyl}-2,5-dioxo-4-imidazolidinyl]propanamide

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