ChemSpider 2D Image | Hexyl 3-(2-amino-6-methyl-4-oxo-1,4-dihydro-5-pyrimidinyl)propanoate | C14H23N3O3

Hexyl 3-(2-amino-6-methyl-4-oxo-1,4-dihydro-5-pyrimidinyl)propanoate

  • Molecular FormulaC14H23N3O3
  • Average mass281.351 Da
  • Monoisotopic mass281.173950 Da
  • ChemSpider ID1301817

More details:

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

3-(2-Amino-6-méthyl-4-oxo-1,4-dihydro-5-pyrimidinyl)propanoate d'hexyle [French] [ACD/IUPAC Name]
5-Pyrimidinepropanoic acid, 2-amino-1,4-dihydro-6-methyl-4-oxo-, hexyl ester [ACD/Index Name]
Hexyl 3-(2-amino-6-methyl-4-oxo-1,4-dihydro-5-pyrimidinyl)propanoate [ACD/IUPAC Name]
Hexyl-3-(2-amino-6-methyl-4-oxo-1,4-dihydro-5-pyrimidinyl)propanoat [German] [ACD/IUPAC Name]
3-(2-Amino-4-methyl-6-oxo-1,6-dihydro-pyrimidin-5-yl)-propionic acid hexyl ester
488852-19-3 [RN]
5-Pyrimidinepropanoic acid, 2-amino-1,6-dihydro-4-methyl-6-oxo-, hexyl ester
hexyl 3-(2-amino-4-hydroxy-6-methylpyrimidin-5-yl)propanoate
Hexyl 3-(2-amino-4-methyl-6-oxo-1,6-dihydropyrimidin-5-yl)propanoate
hexyl 3-(2-amino-6-methyl-4-oxo-1H-pyrimidin-5-yl)propanoate

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

MLS000551606 [DBID]
SMR000145531 [DBID]
ZINC01868895 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 420.7±47.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 67.5±3.0 kJ/mol
    Flash Point: 208.2±29.3 °C
    Index of Refraction: 1.553
    Molar Refractivity: 75.3±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 3
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 0
    ACD/LogP: 2.93
    ACD/LogD (pH 5.5): 2.45
    ACD/BCF (pH 5.5): 42.99
    ACD/KOC (pH 5.5): 510.88
    ACD/LogD (pH 7.4): 2.46
    ACD/BCF (pH 7.4): 43.70
    ACD/KOC (pH 7.4): 519.40
    Polar Surface Area: 94 Å2
    Polarizability: 29.8±0.5 10-24cm3
    Surface Tension: 43.1±7.0 dyne/cm
    Molar Volume: 235.0±7.0 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) =  1.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  500.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  212.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.68E-010  (Modified Grain method)
    Subcooled liquid VP: 2.66E-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):  486.2
       log Kow used: 1.77 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  20108 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.95E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.041E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.77  (KowWin est)
  Log Kaw used:  -13.098  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.868
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8962
   Biowin2 (Non-Linear Model)     :   0.9929
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0160  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9398  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5656
   Biowin6 (MITI Non-Linear Model):   0.4737
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7130
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  3.55E-006 Pa (2.66E-008 mm Hg)
  Log Koa (Koawin est  ): 14.868
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.846 
       Octanol/air (Koa) model:  181 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.968 
       Mackay model           :  0.985 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 116.1343 E-12 cm3/molecule-sec
      Half-Life =     0.092 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.105 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.393750 E-17 cm3/molecule-sec
      Half-Life =     0.155 Days (at 7E11 mol/cm3)
      Half-Life =      3.720 Hrs
   Fraction sorbed to airborne particulates (phi): 0.977 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.035E+004
      Log Koc:  4.015 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  8.656E-002  L/mol-sec
  Kb Half-Life at pH 8:      92.679  days   
  Kb Half-Life at pH 7:       2.537  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.662 (BCF = 4.588)
       log Kow used: 1.77 (estimated)

 Volatilization from Water:
    Henry LC:  1.95E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.036E+011  hours   (2.098E+010 days)
    Half-Life from Model Lake : 5.494E+012  hours   (2.289E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               2.08  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.99  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       1.85e-006       1.39         1000       
   Water     25.6            360          1000       
   Soil      74.4            720          1000       
   Sediment  0.0726          3.24e+003    0          
     Persistence Time: 683 hr

    Click to predict properties on the Chemicalize site


    Advertisement