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Search term: MF = 'C_{16}H_{27}N_{3}O_{7}'
ChemSpider 2D Image | 3-[5-(Ethoxycarbonyl)-6-methyl-2-oxohexahydro-4-pyrimidinyl]-N-{[(2-methyl-2-propanyl)oxy]carbonyl}-L-alanine | C16H27N3O7

3-[5-(Ethoxycarbonyl)-6-methyl-2-oxohexahydro-4-pyrimidinyl]-N-{[(2-methyl-2-propanyl)oxy]carbonyl}-L-alanine

  • Molecular FormulaC16H27N3O7
  • Average mass373.401 Da
  • Monoisotopic mass373.184906 Da
  • ChemSpider ID9243902

  • defined stereocentres - 1 of 4 defined stereocentres

More details:

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

3-[5-(Ethoxycarbonyl)-6-methyl-2-oxohexahydro-4-pyrimidinyl]-N-{[(2-methyl-2-propanyl)oxy]carbonyl}-L-alanin [German] [ACD/IUPAC Name]
3-[5-(Ethoxycarbonyl)-6-methyl-2-oxohexahydro-4-pyrimidinyl]-N-{[(2-methyl-2-propanyl)oxy]carbonyl}-L-alanine [ACD/IUPAC Name]
3-[5-(Éthoxycarbonyl)-6-méthyl-2-oxohexahydro-4-pyrimidinyl]-N-{[(2-méthyl-2-propanyl)oxy]carbonyl}-L-alanine [French] [ACD/IUPAC Name]
4-Pyrimidinepropanoic acid, α-[[(1,1-dimethylethoxy)carbonyl]amino]-5-(ethoxycarbonyl)hexahydro-6-methyl-2-oxo-, (αS)- [ACD/Index Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 607.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.7 mmHg at 25°C
Enthalpy of Vaporization: 98.6±6.0 kJ/mol
Flash Point: 321.3±30.1 °C
Index of Refraction: 1.484
Molar Refractivity: 89.5±0.3 cm3
#H bond acceptors: 10
#H bond donors: 4
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 1.22
ACD/LogD (pH 5.5): -1.08
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.53
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 143 Å2
Polarizability: 35.5±0.5 10-24cm3
Surface Tension: 41.1±3.0 dyne/cm
Molar Volume: 313.1±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) =  0.71

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  499.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  212.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.96E-010  (Modified Grain method)
    Subcooled liquid VP: 2.9E-008 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):  1114
       log Kow used: 0.71 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  85165 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.12E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.306E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.71  (KowWin est)
  Log Kaw used:  -18.894  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.604
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7123
   Biowin2 (Non-Linear Model)     :   0.8475
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6200  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.9637  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2378
   Biowin6 (MITI Non-Linear Model):   0.0327
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4671
 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):  3.87E-006 Pa (2.9E-008 mm Hg)
  Log Koa (Koawin est  ): 19.604
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.776 
       Octanol/air (Koa) model:  9.86E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.966 
       Mackay model           :  0.984 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  45.1131 E-12 cm3/molecule-sec
      Half-Life =     0.237 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.845 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.975 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  39.14
      Log Koc:  1.593 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  7.900E-006  L/mol-sec
  Kb Half-Life at pH 8:    2780.130  years  
  Kb Half-Life at pH 7: 2.780E+004  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.71 (estimated)

 Volatilization from Water:
    Henry LC:  3.12E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.626E+017  hours   (1.511E+016 days)
    Half-Life from Model Lake : 3.956E+018  hours   (1.648E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  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       1.83e-012       5.69         1000       
   Water     43.2            900          1000       
   Soil      56.7            1.8e+003     1000       
   Sediment  0.0872          8.1e+003     0          
     Persistence Time: 1.02e+003 hr

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