ChemSpider 2D Image | N-(3,3-Dimethylbutanoyl)-3-methyl-L-valyl-N~4~,N~4~-dimethyl-N~1~-[(2S)-3-oxo-2-butanyl]-L-aspartamide | C22H40N4O5

N-(3,3-Dimethylbutanoyl)-3-methyl-L-valyl-N4,N4-dimethyl-N1-[(2S)-3-oxo-2-butanyl]-L-aspartamide

  • Molecular FormulaC22H40N4O5
  • Average mass440.577 Da
  • Monoisotopic mass440.299866 Da
  • ChemSpider ID8988319

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

L-Aspartamide, N-(3,3-dimethyl-1-oxobutyl)-3-methyl-L-valyl-N4,N4-dimethyl-N1-[(1S)-1-methyl-2-oxopropyl]- [ACD/Index Name]
N-(3,3-Dimethylbutanoyl)-3-methyl-L-valyl-N4,N4-dimethyl-N1-[(2S)-3-oxo-2-butanyl]-L-aspartamid [German] [ACD/IUPAC Name]
N-(3,3-Dimethylbutanoyl)-3-methyl-L-valyl-N4,N4-dimethyl-N1-[(2S)-3-oxo-2-butanyl]-L-aspartamide [ACD/IUPAC Name]
N-(3,3-Diméthylbutanoyl)-3-méthyl-L-valyl-N4,N4-diméthyl-N1-[(2S)-3-oxo-2-butanyl]-L-aspartamide [French] [ACD/IUPAC Name]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 701.5±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 102.7±3.0 kJ/mol
Flash Point: 378.1±32.9 °C
Index of Refraction: 1.486
Molar Refractivity: 118.4±0.3 cm3
#H bond acceptors: 9
#H bond donors: 3
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 0
ACD/LogP: 1.91
ACD/LogD (pH 5.5): 1.15
ACD/BCF (pH 5.5): 4.43
ACD/KOC (pH 5.5): 101.04
ACD/LogD (pH 7.4): 1.15
ACD/BCF (pH 7.4): 4.43
ACD/KOC (pH 7.4): 101.04
Polar Surface Area: 125 Å2
Polarizability: 47.0±0.5 10-24cm3
Surface Tension: 38.2±3.0 dyne/cm
Molar Volume: 412.2±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) =  0.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  680.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  296.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.15E-016  (Modified Grain method)
    Subcooled liquid VP: 5.52E-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):  650.1
       log Kow used: 0.49 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.88E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.592E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.49  (KowWin est)
  Log Kaw used:  -19.929  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.419
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0174
   Biowin2 (Non-Linear Model)     :   0.9739
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5620  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.7047  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1118
   Biowin6 (MITI Non-Linear Model):   0.0139
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.7371
 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):  7.36E-011 Pa (5.52E-013 mm Hg)
  Log Koa (Koawin est  ): 20.419
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.08E+004 
       Octanol/air (Koa) model:  6.44E+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 =  74.4134 E-12 cm3/molecule-sec
      Half-Life =     0.144 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.725 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    :  3.122E+004
      Log Koc:  4.494 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.49 (estimated)

 Volatilization from Water:
    Henry LC:  2.88E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.267E+018  hours   (1.778E+017 days)
    Half-Life from Model Lake : 4.655E+019  hours   (1.94E+018 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       8.95e-009       3.45         1000       
   Water     51.6            4.32e+003    1000       
   Soil      48.3            8.64e+003    1000       
   Sediment  0.105           3.89e+004    0          
     Persistence Time: 1.57e+003 hr

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