ChemSpider 2D Image | N,beta,beta-Trimethyl-L-phenylalanyl-N-[(3S,4E)-6-hydroxy-2,5-dimethyl-4-hexen-3-yl]-N,3-dimethyl-L-valinamide | C27H45N3O3

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

  • Molecular FormulaC27H45N3O3
  • Average mass459.664 Da
  • Monoisotopic mass459.346100 Da
  • ChemSpider ID9887015

  • 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-[(1S,2E)-4-hydroxy-3-methyl-1-(1-methylethyl)-2-buten-1-yl]-N,3-dimethyl- [ACD/Index Name]
N,β,β-Trimethyl-L-phenylalanyl-N-[(3S,4E)-6-hydroxy-2,5-dimethyl-4-hexen-3-yl]-N,3-dimethyl-L-valinamid [German] [ACD/IUPAC Name]
N,β,β-Trimethyl-L-phenylalanyl-N-[(3S,4E)-6-hydroxy-2,5-dimethyl-4-hexen-3-yl]-N,3-dimethyl-L-valinamide [ACD/IUPAC Name]
N,β,β-Triméthyl-L-phénylalanyl-N-[(3S,4E)-6-hydroxy-2,5-diméthyl-4-hexén-3-yl]-N,3-diméthyl-L-valinamide [French] [ACD/IUPAC Name]
N,β,β-trimethyl-L-phenylalanyl-N-[(3S,4E)-6-hydroxy-2,5-dimethylhex-4-en-3-yl]-N,3-dimethyl-L-valinamide
(S)-N-((S)-1-{[4-Hydroxy-1-((S)-isopropyl)-3-methyl-but-2-enyl]-methyl-carbamoyl}-2,2-dimethyl-propyl)-3-methyl-2-methylamino-3-phenyl-butyramide

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

Density: 1.0±0.1 g/cm3
Boiling Point: 626.8±55.0 °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: 332.9±31.5 °C
Index of Refraction: 1.517
Molar Refractivity: 135.6±0.3 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 0
ACD/LogP: 4.46
ACD/LogD (pH 5.5): 2.56
ACD/BCF (pH 5.5): 18.20
ACD/KOC (pH 5.5): 79.50
ACD/LogD (pH 7.4): 4.16
ACD/BCF (pH 7.4): 712.84
ACD/KOC (pH 7.4): 3113.29
Polar Surface Area: 82 Å2
Polarizability: 53.8±0.5 10-24cm3
Surface Tension: 37.3±3.0 dyne/cm
Molar Volume: 448.3±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) =  4.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  596.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  257.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.44E-016  (Modified Grain method)
    Subcooled liquid VP: 1.89E-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):  0.177
       log Kow used: 4.52 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4761.5 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Vinyl/Allyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.15E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.859E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.52  (KowWin est)
  Log Kaw used:  -13.770  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.290
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0218
   Biowin2 (Non-Linear Model)     :   0.9201
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8571  (months      )
   Biowin4 (Primary Survey Model) :   3.4661  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1744
   Biowin6 (MITI Non-Linear Model):   0.0014
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.4237
 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):  2.52E-011 Pa (1.89E-013 mm Hg)
  Log Koa (Koawin est  ): 18.290
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.19E+005 
       Octanol/air (Koa) model:  4.79E+005 
   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 = 217.3850 E-12 cm3/molecule-sec
      Half-Life =     0.049 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.590 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    43.000000 E-17 cm3/molecule-sec
      Half-Life =     0.027 Days (at 7E11 mol/cm3)
      Half-Life =     38.378 Min
   Reaction With Nitrate Radicals May Be Important!
   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    :  8.521E+004
      Log Koc:  4.931 

 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 = 2.134 (BCF = 136.1)
       log Kow used: 4.52 (estimated)

 Volatilization from Water:
    Henry LC:  4.15E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.025E+012  hours   (1.26E+011 days)
    Half-Life from Model Lake :   3.3E+013  hours   (1.375E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              57.08  percent
    Total biodegradation:        0.53  percent
    Total sludge adsorption:    56.55  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       0.00622         0.415        1000       
   Water     10              1.44e+003    1000       
   Soil      79.6            2.88e+003    1000       
   Sediment  10.4            1.3e+004     0          
     Persistence Time: 2.21e+003 hr

Click to predict properties on the Chemicalize site


Advertisement