ChemSpider 2D Image | 2-{[2-(Cyclopropylcarbamoyl)phenyl]amino}-2-oxoethyl 1-{2-[(2-methyl-2-propanyl)amino]-2-oxoethyl}cyclopentanecarboxylate | C24H33N3O5

2-{[2-(Cyclopropylcarbamoyl)phenyl]amino}-2-oxoethyl 1-{2-[(2-methyl-2-propanyl)amino]-2-oxoethyl}cyclopentanecarboxylate

  • Molecular FormulaC24H33N3O5
  • Average mass443.536 Da
  • Monoisotopic mass443.242035 Da
  • ChemSpider ID11790108

More details:

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

1-{2-[(2-Méthyl-2-propanyl)amino]-2-oxoéthyl}cyclopentanecarboxylate de 2-{[2-(cyclopropylcarbamoyl)phényl]amino}-2-oxoéthyle [French] [ACD/IUPAC Name]
2-{[2-(Cyclopropylcarbamoyl)phenyl]amino}-2-oxoethyl 1-{2-[(2-methyl-2-propanyl)amino]-2-oxoethyl}cyclopentanecarboxylate [ACD/IUPAC Name]
2-{[2-(Cyclopropylcarbamoyl)phenyl]amino}-2-oxoethyl-1-{2-[(2-methyl-2-propanyl)amino]-2-oxoethyl}cyclopentancarboxylat [German] [ACD/IUPAC Name]
Cyclopentanecarboxylic acid, 1-[2-[(1,1-dimethylethyl)amino]-2-oxoethyl]-, 2-[[2-[(cyclopropylamino)carbonyl]phenyl]amino]-2-oxoethyl ester [ACD/Index Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 712.8±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 104.2±3.0 kJ/mol
Flash Point: 384.9±28.7 °C
Index of Refraction: 1.569
Molar Refractivity: 119.2±0.4 cm3
#H bond acceptors: 8
#H bond donors: 3
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: 2.71
ACD/LogD (pH 5.5): 2.41
ACD/BCF (pH 5.5): 40.19
ACD/KOC (pH 5.5): 489.63
ACD/LogD (pH 7.4): 2.41
ACD/BCF (pH 7.4): 40.19
ACD/KOC (pH 7.4): 489.62
Polar Surface Area: 114 Å2
Polarizability: 47.2±0.5 10-24cm3
Surface Tension: 52.9±5.0 dyne/cm
Molar Volume: 363.6±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) =  3.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  698.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  305.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.33E-016  (Modified Grain method)
    Subcooled liquid VP: 1.82E-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):  0.8729
       log Kow used: 3.83 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  406.33 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.64E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.892E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.83  (KowWin est)
  Log Kaw used:  -17.174  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.004
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9732
   Biowin2 (Non-Linear Model)     :   0.9956
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7723  (months      )
   Biowin4 (Primary Survey Model) :   3.7462  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5152
   Biowin6 (MITI Non-Linear Model):   0.1558
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.6132
 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):  2.43E-011 Pa (1.82E-013 mm Hg)
  Log Koa (Koawin est  ): 21.004
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.24E+005 
       Octanol/air (Koa) model:  2.48E+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 =  28.7176 E-12 cm3/molecule-sec
      Half-Life =     0.372 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.469 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    :  611
      Log Koc:  2.786 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.246E-001  L/mol-sec
  Kb Half-Life at pH 8:      64.370  days   
  Kb Half-Life at pH 7:       1.762  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.251 (BCF = 178.2)
       log Kow used: 3.83 (estimated)

 Volatilization from Water:
    Henry LC:  1.64E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.519E+015  hours   (3.133E+014 days)
    Half-Life from Model Lake : 8.202E+016  hours   (3.418E+015 days)

 Removal In Wastewater Treatment:
    Total removal:              22.95  percent
    Total biodegradation:        0.26  percent
    Total sludge adsorption:    22.69  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       8.83e-006       8.94         1000       
   Water     8.71            1.44e+003    1000       
   Soil      89.6            2.88e+003    1000       
   Sediment  1.72            1.3e+004     0          
     Persistence Time: 2.89e+003 hr

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