ChemSpider 2D Image | 2-[(5-Methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl 6-(5-methyl-2-oxo-2,3-dihydro-1H-imidazol-4-yl)-6-oxohexanoate | C16H20N4O6

2-[(5-Methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl 6-(5-methyl-2-oxo-2,3-dihydro-1H-imidazol-4-yl)-6-oxohexanoate

  • Molecular FormulaC16H20N4O6
  • Average mass364.353 Da
  • Monoisotopic mass364.138275 Da
  • ChemSpider ID1620692

More details:

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

1H-Imidazole-4-hexanoic acid, 2,3-dihydro-5-methyl-ε,2-dioxo-, 2-[(5-methyl-3-isoxazolyl)amino]-2-oxoethyl ester [ACD/Index Name]
2-[(5-Methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl 6-(5-methyl-2-oxo-2,3-dihydro-1H-imidazol-4-yl)-6-oxohexanoate [ACD/IUPAC Name]
2-[(5-Methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl-6-(5-methyl-2-oxo-2,3-dihydro-1H-imidazol-4-yl)-6-oxohexanoat [German] [ACD/IUPAC Name]
6-(5-Méthyl-2-oxo-2,3-dihydro-1H-imidazol-4-yl)-6-oxohexanoate de 2-[(5-méthyl-1,2-oxazol-3-yl)amino]-2-oxoéthyle [French] [ACD/IUPAC Name]
[2-[(5-METHYL-1,2-OXAZOL-3-YL)AMINO]-2-OXOETHYL] 6-(5-METHYL-2-OXO-1,3-DIHYDROIMIDAZOL-4-YL)-6-OXOHEXANOATE
2-[(5-methyl-3-isoxazolyl)amino]-2-oxoethyl 6-(5-methyl-2-oxo-2,3-dihydro-1H-imidazol-4-yl)-6-oxohexanoate
6-(5-Methyl-2-oxo-2,3-dihydro-1H-imidazol-4-yl)-6-oxo-hexanoic acid (5-methyl-isoxazol-3-ylcarbamoyl)-methyl ester

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

BAS 05617431 [DBID]
ZINC02759514 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.558
Molar Refractivity: 88.2±0.3 cm3
#H bond acceptors: 10
#H bond donors: 3
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 1.15
ACD/LogD (pH 5.5): 0.69
ACD/BCF (pH 5.5): 1.95
ACD/KOC (pH 5.5): 56.17
ACD/LogD (pH 7.4): 0.68
ACD/BCF (pH 7.4): 1.95
ACD/KOC (pH 7.4): 56.11
Polar Surface Area: 140 Å2
Polarizability: 35.0±0.5 10-24cm3
Surface Tension: 56.5±3.0 dyne/cm
Molar Volume: 273.6±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) =  0.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  577.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  248.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.03E-012  (Modified Grain method)
    Subcooled liquid VP: 2.78E-010 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):  172.5
       log Kow used: 0.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  41601 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters
       Vinyl/Allyl Ketones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.09E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.863E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.19  (KowWin est)
  Log Kaw used:  -19.351  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.541
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0199
   Biowin2 (Non-Linear Model)     :   0.9912
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3827  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6657  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5134
   Biowin6 (MITI Non-Linear Model):   0.2256
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3687
 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):  3.71E-008 Pa (2.78E-010 mm Hg)
  Log Koa (Koawin est  ): 19.541
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  80.9 
       Octanol/air (Koa) model:  8.53E+006 
   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 = 197.4240 E-12 cm3/molecule-sec
      Half-Life =     0.054 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.650 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec
      Half-Life =     0.546 Days (at 7E11 mol/cm3)
      Half-Life =     13.097 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    :  36.79
      Log Koc:  1.566 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.540E-001  L/mol-sec
  Kb Half-Life at pH 8:      52.081  days   
  Kb Half-Life at pH 7:       1.426  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.19 (estimated)

 Volatilization from Water:
    Henry LC:  1.09E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.025E+018  hours   (4.272E+016 days)
    Half-Life from Model Lake : 1.119E+019  hours   (4.66E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       8.03e-011       1.18         1000       
   Water     45.4            900          1000       
   Soil      54.5            1.8e+003     1000       
   Sediment  0.0885          8.1e+003     0          
     Persistence Time: 986 hr

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