ChemSpider 2D Image | Methyl N-[(4-{[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1,2,4-oxadiazol-3-yl]methyl}-1,4-diazepan-1-yl)carbonyl]methioninate | C20H30N6O5S

Methyl N-[(4-{[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1,2,4-oxadiazol-3-yl]methyl}-1,4-diazepan-1-yl)carbonyl]methioninate

  • Molecular FormulaC20H30N6O5S
  • Average mass466.554 Da
  • Monoisotopic mass466.199829 Da
  • ChemSpider ID3009087

More details:

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

Methionine, N-[[4-[[5-(3,5-dimethyl-4-isoxazolyl)-1,2,4-oxadiazol-3-yl]methyl]hexahydro-1H-1,4-diazepin-1-yl]carbonyl]-, methyl ester [ACD/Index Name]
Methyl N-[(4-{[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1,2,4-oxadiazol-3-yl]methyl}-1,4-diazepan-1-yl)carbonyl]methioninate [ACD/IUPAC Name]
Methyl-N-[(4-{[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1,2,4-oxadiazol-3-yl]methyl}-1,4-diazepan-1-yl)carbonyl]methioninat [German] [ACD/IUPAC Name]
N-[(4-{[5-(3,5-Diméthyl-1,2-oxazol-4-yl)-1,2,4-oxadiazol-3-yl]méthyl}-1,4-diazépan-1-yl)carbonyl]méthioninate de méthyle [French] [ACD/IUPAC Name]

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: 1.555
Molar Refractivity: 118.2±0.3 cm3
#H bond acceptors: 11
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 2.41
ACD/LogD (pH 5.5): 2.06
ACD/BCF (pH 5.5): 21.62
ACD/KOC (pH 5.5): 312.38
ACD/LogD (pH 7.4): 2.07
ACD/BCF (pH 7.4): 22.05
ACD/KOC (pH 7.4): 318.53
Polar Surface Area: 152 Å2
Polarizability: 46.8±0.5 10-24cm3
Surface Tension: 55.0±3.0 dyne/cm
Molar Volume: 368.1±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) =  0.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  604.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  261.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.46E-013  (Modified Grain method)
    Subcooled liquid VP: 5.63E-011 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):  215.4
       log Kow used: 0.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  24621 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Esters
       Neutral Organics
       Ureas(substituted)

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.60E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.161E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.86  (KowWin est)
  Log Kaw used:  -19.726  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.586
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6037
   Biowin2 (Non-Linear Model)     :   0.3531
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9038  (months      )
   Biowin4 (Primary Survey Model) :   2.9785  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2421
   Biowin6 (MITI Non-Linear Model):   0.0010
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6909
 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):  7.51E-009 Pa (5.63E-011 mm Hg)
  Log Koa (Koawin est  ): 20.586
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  400 
       Octanol/air (Koa) model:  9.46E+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 = 138.6447 E-12 cm3/molecule-sec
      Half-Life =     0.077 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.926 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  7.626E+004
      Log Koc:  4.882 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.849E-003  L/mol-sec
  Kb Half-Life at pH 8:      11.877  years  
  Kb Half-Life at pH 7:     118.766  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.86 (estimated)

 Volatilization from Water:
    Henry LC:  4.6E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.749E+018  hours   (1.146E+017 days)
    Half-Life from Model Lake : 2.999E+019  hours   (1.25E+018 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       1.41e-010       1.85         1000       
   Water     44.8            1.44e+003    1000       
   Soil      55.1            2.88e+003    1000       
   Sediment  0.0933          1.3e+004     0          
     Persistence Time: 1.26e+003 hr

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