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ChemSpider 2D Image | N-Allyl-N-[1-(4-ethynylphenyl)-2-oxo-2-(2-pentanylamino)ethyl]-N~2~-{[(2-methyl-2-propanyl)oxy]carbonyl}isoleucinamide | C29H43N3O4

N-Allyl-N-[1-(4-ethynylphenyl)-2-oxo-2-(2-pentanylamino)ethyl]-N2-{[(2-methyl-2-propanyl)oxy]carbonyl}isoleucinamide

  • Molecular FormulaC29H43N3O4
  • Average mass497.669 Da
  • Monoisotopic mass497.325348 Da
  • ChemSpider ID16512491

More details:

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

Carbamic acid, N-[1-[[[1-(4-ethynylphenyl)-2-[(1-methylbutyl)amino]-2-oxoethyl]-2-propen-1-ylamino]carbonyl]-2-methylbutyl]-, 1,1-dimethylethyl ester [ACD/Index Name]
N-Allyl-N-[1-(4-ethinylphenyl)-2-oxo-2-(2-pentanylamino)ethyl]-N2-{[(2-methyl-2-propanyl)oxy]carbonyl}isoleucinamid [German] [ACD/IUPAC Name]
N-Allyl-N-[1-(4-ethynylphenyl)-2-oxo-2-(2-pentanylamino)ethyl]-N2-{[(2-methyl-2-propanyl)oxy]carbonyl}isoleucinamide [ACD/IUPAC Name]
N-Allyl-N-[1-(4-éthynylphényl)-2-oxo-2-(2-pentanylamino)éthyl]-N2-{[(2-méthyl-2-propanyl)oxy]carbonyl}isoleucinamide [French] [ACD/IUPAC Name]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 626.6±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 97.5±3.0 kJ/mol
Flash Point: 332.7±34.3 °C
Index of Refraction: 1.514
Molar Refractivity: 146.5±0.5 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 15
#Rule of 5 Violations: 1
ACD/LogP: 7.91
ACD/LogD (pH 5.5): 4.31
ACD/BCF (pH 5.5): 707.52
ACD/KOC (pH 5.5): 2225.61
ACD/LogD (pH 7.4): 4.26
ACD/BCF (pH 7.4): 619.78
ACD/KOC (pH 7.4): 1949.62
Polar Surface Area: 95 Å2
Polarizability: 58.1±0.5 10-24cm3
Surface Tension: 34.2±7.0 dyne/cm
Molar Volume: 486.5±7.0 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) =  6.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  616.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  266.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.37E-017  (Modified Grain method)
    Subcooled liquid VP: 1.07E-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):  0.001746
       log Kow used: 6.59 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.132 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.10E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.889E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.59  (KowWin est)
  Log Kaw used:  -14.681  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.271
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5368
   Biowin2 (Non-Linear Model)     :   0.0435
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8330  (months      )
   Biowin4 (Primary Survey Model) :   3.1817  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4840
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5858
 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):  1.43E-012 Pa (1.07E-014 mm Hg)
  Log Koa (Koawin est  ): 21.271
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.1E+006 
       Octanol/air (Koa) model:  4.58E+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 = 104.3444 E-12 cm3/molecule-sec
      Half-Life =     0.103 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.230 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.236000 E-17 cm3/molecule-sec
      Half-Life =     0.927 Days (at 7E11 mol/cm3)
      Half-Life =     22.252 Hrs
   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    :  1.714E+004
      Log Koc:  4.234 

 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 = 4.374 (BCF = 2.367e+004)
       log Kow used: 6.59 (estimated)

 Volatilization from Water:
    Henry LC:  5.1E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.561E+013  hours   (1.067E+012 days)
    Half-Life from Model Lake : 2.794E+014  hours   (1.164E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              93.55  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.77  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       0.00974         2.22         1000       
   Water     1.66            1.44e+003    1000       
   Soil      39.2            2.88e+003    1000       
   Sediment  59.1            1.3e+004     0          
     Persistence Time: 5.16e+003 hr

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