ChemSpider 2D Image | N-[(2R,3S)-1-[N-(Cyclopentylcarbamoyl)-L-valyl]-2-(1-formylcyclobutyl)-3-pyrrolidinyl]cyclopropanecarboxamide | C24H38N4O4

N-[(2R,3S)-1-[N-(Cyclopentylcarbamoyl)-L-valyl]-2-(1-formylcyclobutyl)-3-pyrrolidinyl]cyclopropanecarboxamide

  • Molecular FormulaC24H38N4O4
  • Average mass446.583 Da
  • Monoisotopic mass446.289307 Da
  • ChemSpider ID4450228

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

Cyclopropanecarboxamide, N-[(2R,3S)-1-[(2S)-2-[[(cyclopentylamino)carbonyl]amino]-3-methyl-1-oxobutyl]-2-(1-formylcyclobutyl)-3-pyrrolidinyl]- [ACD/Index Name]
N-[(2R,3S)-1-((2S)-2-{[(CYCLOPENTYLAMINO)CARBONYL]AMINO}-3-METHYLBUTANOYL)-2-(1-FORMYL-1-CYCLOBUTYL)PYRROLIDINYL]CYCLOPROPANECARBOXAMIDE
N-[(2R,3S)-1-[N-(Cyclopentylcarbamoyl)-L-valyl]-2-(1-formylcyclobutyl)-3-pyrrolidinyl]cyclopropancarboxamid [German] [ACD/IUPAC Name]
N-[(2R,3S)-1-[N-(Cyclopentylcarbamoyl)-L-valyl]-2-(1-formylcyclobutyl)-3-pyrrolidinyl]cyclopropanecarboxamide [ACD/IUPAC Name]
N-[(2R,3S)-1-[N-(Cyclopentylcarbamoyl)-L-valyl]-2-(1-formylcyclobutyl)-3-pyrrolidinyl]cyclopropanecarboxamide [French] [ACD/IUPAC Name]
CPX
N-[(2R,3S)-1-[(2S)-2-[(cyclopentylcarbamoyl)amino]-3-methylbutanoyl]-2-(1-formylcyclobutyl)pyrrolidin-3-yl]cyclopropanecarboxamide

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

Density: 1.2±0.1 g/cm3
Boiling Point: 726.5±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 106.1±3.0 kJ/mol
Flash Point: 393.2±32.9 °C
Index of Refraction: 1.569
Molar Refractivity: 120.4±0.4 cm3
#H bond acceptors: 8
#H bond donors: 3
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 1.32
ACD/LogD (pH 5.5): 1.57
ACD/BCF (pH 5.5): 9.15
ACD/KOC (pH 5.5): 169.80
ACD/LogD (pH 7.4): 1.57
ACD/BCF (pH 7.4): 9.15
ACD/KOC (pH 7.4): 169.80
Polar Surface Area: 108 Å2
Polarizability: 47.7±0.5 10-24cm3
Surface Tension: 53.2±5.0 dyne/cm
Molar Volume: 367.7±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) =  2.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  647.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  281.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.24E-015  (Modified Grain method)
    Subcooled liquid VP: 4.26E-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):  9.487
       log Kow used: 2.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  18169 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.09E-023  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.865E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.60  (KowWin est)
  Log Kaw used:  -21.068  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.668
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0559
   Biowin2 (Non-Linear Model)     :   0.9995
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9140  (months      )
   Biowin4 (Primary Survey Model) :   3.6575  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2820
   Biowin6 (MITI Non-Linear Model):   0.0285
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.1645
 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):  5.68E-010 Pa (4.26E-012 mm Hg)
  Log Koa (Koawin est  ): 23.668
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.28E+003 
       Octanol/air (Koa) model:  1.14E+011 
   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 = 108.9847 E-12 cm3/molecule-sec
      Half-Life =     0.098 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.178 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    :  5220
      Log Koc:  3.718 

 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 = 1.299 (BCF = 19.93)
       log Kow used: 2.60 (estimated)

 Volatilization from Water:
    Henry LC:  2.09E-023 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  5.92E+019  hours   (2.467E+018 days)
    Half-Life from Model Lake : 6.458E+020  hours   (2.691E+019 days)

 Removal In Wastewater Treatment:
    Total removal:               3.41  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.31  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       4.9e-011        2.36         1000       
   Water     13.6            1.44e+003    1000       
   Soil      86.3            2.88e+003    1000       
   Sediment  0.141           1.3e+004     0          
     Persistence Time: 2.45e+003 hr

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