ChemSpider 2D Image | N,beta,beta-Trimethyl-L-phenylalanyl-N-[(3S,4E)-2,5-dimethyl-6-(methylamino)-6-oxo-4-hexen-3-yl]-N,3-dimethyl-L-valinamide | C28H46N4O3

N,β,β-Trimethyl-L-phenylalanyl-N-[(3S,4E)-2,5-dimethyl-6-(methylamino)-6-oxo-4-hexen-3-yl]-N,3-dimethyl-L-valinamide

  • Molecular FormulaC28H46N4O3
  • Average mass486.690 Da
  • Monoisotopic mass486.356995 Da
  • ChemSpider ID8181234

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 3 of 3 defined stereocentres

More details:

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

L-Valinamide, N,β,β-trimethyl-L-phenylalanyl-N,3-dimethyl-N-[(1S,2E)-3-methyl-4-(methylamino)-1-(1-methylethyl)-4-oxo-2-buten-1-yl]- [ACD/Index Name]
N,β,β-Trimethyl-L-phenylalanyl-N-[(3S,4E)-2,5-dimethyl-6-(methylamino)-6-oxo-4-hexen-3-yl]-N,3-dimethyl-L-valinamid [German] [ACD/IUPAC Name]
N,β,β-Trimethyl-L-phenylalanyl-N-[(3S,4E)-2,5-dimethyl-6-(methylamino)-6-oxo-4-hexen-3-yl]-N,3-dimethyl-L-valinamide [ACD/IUPAC Name]
N,β,β-Triméthyl-L-phénylalanyl-N-[(3S,4E)-2,5-diméthyl-6-(méthylamino)-6-oxo-4-hexén-3-yl]-N,3-diméthyl-L-valinamide [French] [ACD/IUPAC Name]
N,β,β-trimethyl-L-phenylalanyl-N-[(3S,4E)-2,5-dimethyl-6-(methylamino)-6-oxohex-4-en-3-yl]-N,3-dimethyl-L-valinamide
4-{[3,3-Dimethyl-2-(3-methyl-2-methylamino-3-phenyl-butyrylamino)-butyryl]-methyl-amino}-2,5-dimethyl-hex-2-enoic acid methylamide

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

Density: 1.0±0.1 g/cm3
Boiling Point: 685.1±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 100.5±3.0 kJ/mol
Flash Point: 368.1±31.5 °C
Index of Refraction: 1.513
Molar Refractivity: 142.3±0.3 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 0
ACD/LogP: 3.84
ACD/LogD (pH 5.5): 1.75
ACD/BCF (pH 5.5): 4.42
ACD/KOC (pH 5.5): 28.93
ACD/LogD (pH 7.4): 3.35
ACD/BCF (pH 7.4): 172.46
ACD/KOC (pH 7.4): 1128.85
Polar Surface Area: 91 Å2
Polarizability: 56.4±0.5 10-24cm3
Surface Tension: 36.6±3.0 dyne/cm
Molar Volume: 473.3±3.0 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) =  3.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  660.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  287.76  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.24E-015  (Modified Grain method)
    Subcooled liquid VP: 1.84E-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):  0.3548
       log Kow used: 3.97 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6742.3 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Acrylamides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.52E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.043E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.97  (KowWin est)
  Log Kaw used:  -16.207  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.177
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0603
   Biowin2 (Non-Linear Model)     :   0.9743
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5832  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.5031  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3383
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.2299
 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):  2.45E-010 Pa (1.84E-012 mm Hg)
  Log Koa (Koawin est  ): 20.177
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.22E+004 
       Octanol/air (Koa) model:  3.69E+007 
   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 = 163.5486 E-12 cm3/molecule-sec
      Half-Life =     0.065 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.785 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.393750 E-17 cm3/molecule-sec
      Half-Life =     0.155 Days (at 7E11 mol/cm3)
      Half-Life =      3.720 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    :  6.454E+006
      Log Koc:  6.810 

 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 = 2.357 (BCF = 227.3)
       log Kow used: 3.97 (estimated)

 Volatilization from Water:
    Henry LC:  1.52E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.498E+014  hours   (3.541E+013 days)
    Half-Life from Model Lake :  9.27E+015  hours   (3.863E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              28.71  percent
    Total biodegradation:        0.31  percent
    Total sludge adsorption:    28.40  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       2.59e-006       1.1          1000       
   Water     4.08            4.32e+003    1000       
   Soil      94.3            8.64e+003    1000       
   Sediment  1.62            3.89e+004    0          
     Persistence Time: 8.09e+003 hr

Click to predict properties on the Chemicalize site


Advertisement