ChemSpider 2D Image | 3-Benzyl-6-isopropyl-4-methyl-2,5-morpholinedione | C15H19NO3

3-Benzyl-6-isopropyl-4-methyl-2,5-morpholinedione

  • Molecular FormulaC15H19NO3
  • Average mass261.316 Da
  • Monoisotopic mass261.136505 Da
  • ChemSpider ID168518

More details:

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

2,5-Morpholinedione, 4-methyl-6-(1-methylethyl)-3-(phenylmethyl)- [ACD/Index Name]
3-Benzyl-6-isopropyl-4-methyl-2,5-morpholindion [German] [ACD/IUPAC Name]
3-Benzyl-6-isopropyl-4-methyl-2,5-morpholinedione [ACD/IUPAC Name]
3-Benzyl-6-isopropyl-4-méthyl-2,5-morpholinedione [French] [ACD/IUPAC Name]
4-methyl-6-(1-methylethyl)-3-phenylmethylperhydro-1,4-oxazine-2,5-dione
(3S,6R)-Lateritin
3-benzyl-4-methyl-6-propan-2-ylmorpholine-2,5-dione
4-Methyl-6-(1-methylethyl)-3-phenylmethyl-1,4-perhydrooxazine-2,5-dione
65454-13-9 [RN]
7361-14-0 [RN]
More...
  • References
  • Miscellaneous

    • Bio Activity:

      Acyl-CoA cholesterol acyltransferase (ACAT) inhibitor Hello Bio HB3694
      Biochemicals & small molecules/Antagonists & inhibitors Hello Bio HB3694
      Enzymes/Transferase/ACAT Hello Bio HB3694
      N-methylated peptide that is structurally equivalent to a monomer of beauvericin. Acyl-CoA cholesterol acyltransferase (ACAT) inhibitor. Platelet aggregation inhibitor. Antimicrobial. Note: The (3R,6R)-stereoisomer was shown to have anti-cancer and apoptosis inducing activity. Hello Bio HB3694

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

Density: 1.1±0.1 g/cm3
Boiling Point: 456.8±38.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.7±3.0 kJ/mol
Flash Point: 230.1±26.8 °C
Index of Refraction: 1.530
Molar Refractivity: 71.6±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.49
ACD/LogD (pH 5.5): 1.67
ACD/BCF (pH 5.5): 10.94
ACD/KOC (pH 5.5): 192.94
ACD/LogD (pH 7.4): 1.67
ACD/BCF (pH 7.4): 10.94
ACD/KOC (pH 7.4): 192.94
Polar Surface Area: 47 Å2
Polarizability: 28.4±0.5 10-24cm3
Surface Tension: 40.6±3.0 dyne/cm
Molar Volume: 232.0±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) =  3.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  426.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  159.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.9E-008  (Modified Grain method)
    Subcooled liquid VP: 1.9E-006 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):  41.44
       log Kow used: 3.15 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  455.17 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.51E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.555E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.15  (KowWin est)
  Log Kaw used:  -7.209  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.359
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1902
   Biowin2 (Non-Linear Model)     :   0.9998
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6548  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8415  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3659
   Biowin6 (MITI Non-Linear Model):   0.1808
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2664
 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):  0.000253 Pa (1.9E-006 mm Hg)
  Log Koa (Koawin est  ): 10.359
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0118 
       Octanol/air (Koa) model:  0.00561 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.3 
       Mackay model           :  0.486 
       Octanol/air (Koa) model:  0.31 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  35.3484 E-12 cm3/molecule-sec
      Half-Life =     0.303 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.631 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.393 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1101
      Log Koc:  3.042 

 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 = 1.728 (BCF = 53.51)
       log Kow used: 3.15 (estimated)

 Volatilization from Water:
    Henry LC:  1.51E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.268E+005  hours   (2.612E+004 days)
    Half-Life from Model Lake : 6.838E+006  hours   (2.849E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               7.19  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.05  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       0.0163          7.26         1000       
   Water     12.7            900          1000       
   Soil      86.9            1.8e+003     1000       
   Sediment  0.406           8.1e+003     0          
     Persistence Time: 1.73e+003 hr

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