ChemSpider 2D Image | N-(3-Methylbutanoyl)-L-valyl-N-[(3S,4S)-1-ethoxy-3-hydroxy-6-methyl-1-oxo-4-heptanyl]-L-valinamide | C25H47N3O6

N-(3-Methylbutanoyl)-L-valyl-N-[(3S,4S)-1-ethoxy-3-hydroxy-6-methyl-1-oxo-4-heptanyl]-L-valinamide

  • Molecular FormulaC25H47N3O6
  • Average mass485.657 Da
  • Monoisotopic mass485.346497 Da
  • ChemSpider ID392297

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

3-HYDROXY-6-METHYL-4-(3-METHYL-2-(3-METHYL-2-(3-METHYL-BUTYRYLAMINO)-BUTYRYLAMINO)-BUTYRYLAMINO)-HEPTANOIC ACID ETHYL ESTER
L-Valinamide, N-(3-methyl-1-oxobutyl)-L-valyl-N-[(1S,2S)-4-ethoxy-2-hydroxy-1-(2-methylpropyl)-4-oxobutyl]- [ACD/Index Name]
N-(3-Methylbutanoyl)-L-valyl-N-[(3S,4S)-1-ethoxy-3-hydroxy-6-methyl-1-oxo-4-heptanyl]-L-valinamid [German] [ACD/IUPAC Name]
N-(3-Methylbutanoyl)-L-valyl-N-[(3S,4S)-1-ethoxy-3-hydroxy-6-methyl-1-oxo-4-heptanyl]-L-valinamide [ACD/IUPAC Name]
N-(3-Méthylbutanoyl)-L-valyl-N-[(3S,4S)-1-éthoxy-3-hydroxy-6-méthyl-1-oxo-4-heptanyl]-L-valinamide [French] [ACD/IUPAC Name]
120849-36-7 [RN]
ETHYL (3S,4S)-3-HYDROXY-6-METHYL-4-[(2S)-3-METHYL-2-[(2S)-3-METHYL-2-(3-METHYLBUTANAMIDO)BUTANAMIDO]BUTANAMIDO]HEPTANOATE
Ethyl (3S,4S)-3-hydroxy-6-methyl-4-[[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(3-methylbutanoylamino)butanoyl]amino]butanoyl]amino]heptanoate
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL433050/
ISOVALERYL-VAL-VAL-STA-OET
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.0±0.1 g/cm3
Boiling Point: 725.3±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.3 mmHg at 25°C
Enthalpy of Vaporization: 121.0±6.0 kJ/mol
Flash Point: 392.5±32.9 °C
Index of Refraction: 1.481
Molar Refractivity: 131.7±0.3 cm3
#H bond acceptors: 9
#H bond donors: 4
#Freely Rotating Bonds: 16
#Rule of 5 Violations: 0
ACD/LogP: 3.59
ACD/LogD (pH 5.5): 2.94
ACD/BCF (pH 5.5): 101.65
ACD/KOC (pH 5.5): 951.23
ACD/LogD (pH 7.4): 2.94
ACD/BCF (pH 7.4): 101.65
ACD/KOC (pH 7.4): 951.23
Polar Surface Area: 134 Å2
Polarizability: 52.2±0.5 10-24cm3
Surface Tension: 37.6±3.0 dyne/cm
Molar Volume: 463.0±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) =  2.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  691.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  301.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.47E-019  (Modified Grain method)
    Subcooled liquid VP: 1.83E-016 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):  2.464
       log Kow used: 2.99 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  33428 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.40E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.812E-020 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.99  (KowWin est)
  Log Kaw used:  -18.242  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.232
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.4797
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2635  (weeks-months)
   Biowin4 (Primary Survey Model) :   4.1217  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0520
   Biowin6 (MITI Non-Linear Model):   0.0135
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.5019
 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):  2.44E-014 Pa (1.83E-016 mm Hg)
  Log Koa (Koawin est  ): 21.232
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.23E+008 
       Octanol/air (Koa) model:  4.19E+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 =  84.3362 E-12 cm3/molecule-sec
      Half-Life =     0.127 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.522 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    :  1.383E+004
      Log Koc:  4.141 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.685E-002  L/mol-sec
  Kb Half-Life at pH 8:       1.303  years  
  Kb Half-Life at pH 7:      13.034  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.604 (BCF = 40.15)
       log Kow used: 2.99 (estimated)

 Volatilization from Water:
    Henry LC:  1.4E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.216E+016  hours   (3.84E+015 days)
    Half-Life from Model Lake : 1.005E+018  hours   (4.189E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               5.61  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.48  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       0.00119         3.04         1000       
   Water     12.9            900          1000       
   Soil      86.8            1.8e+003     1000       
   Sediment  0.288           8.1e+003     0          
     Persistence Time: 1.77e+003 hr

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