ChemSpider 2D Image | N-(4,6-Dimethyl-2-pyrimidinyl)-beta-alanine | C9H13N3O2

N-(4,6-Dimethyl-2-pyrimidinyl)-β-alanine

  • Molecular FormulaC9H13N3O2
  • Average mass195.218 Da
  • Monoisotopic mass195.100784 Da
  • ChemSpider ID642721

More details:

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

3-[(4,6-dimethylpyrimidin-2-yl)amino]propanoic acid
781654-86-2 [RN]
N-(4,6-Dimethyl-2-pyrimidinyl)-β-alanin [German] [ACD/IUPAC Name]
N-(4,6-Dimethyl-2-pyrimidinyl)-β-alanine [ACD/IUPAC Name]
N-(4,6-Diméthyl-2-pyrimidinyl)-β-alanine [French] [ACD/IUPAC Name]
β-Alanine, N-(4,6-dimethyl-2-pyrimidinyl)- [ACD/Index Name]
3-((4,6-dimethylpyrimidin-2-yl)amino)propanoic acid
3-(4,6-Dimethylpyrimidin-2-ylamino)propanoic acid
3-(4,6-Dimethylpyrimidin-2-ylamino)-propanoic acid
3-(4,6-Dimethyl-pyrimidin-2-ylamino)-propionic acid
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 412.3±47.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 70.1±3.0 kJ/mol
    Flash Point: 203.1±29.3 °C
    Index of Refraction: 1.591
    Molar Refractivity: 52.5±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 0.94
    ACD/LogD (pH 5.5): -0.48
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 3.27
    ACD/LogD (pH 7.4): -2.13
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 75 Å2
    Polarizability: 20.8±0.5 10-24cm3
    Surface Tension: 59.0±3.0 dyne/cm
    Molar Volume: 155.5±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) =  1.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  347.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  136.75  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.11E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000148 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):  9511
       log Kow used: 1.27 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  60888 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.66E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.998E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.27  (KowWin est)
  Log Kaw used:  -8.403  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.673
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6029
   Biowin2 (Non-Linear Model)     :   0.5317
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8477  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7062  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3448
   Biowin6 (MITI Non-Linear Model):   0.1668
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0420
 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):  0.0197 Pa (0.000148 mm Hg)
  Log Koa (Koawin est  ): 9.673
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000152 
       Octanol/air (Koa) model:  0.00116 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00546 
       Mackay model           :  0.012 
       Octanol/air (Koa) model:  0.0847 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  46.6308 E-12 cm3/molecule-sec
      Half-Life =     0.229 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.753 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00874 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 1.27 (estimated)

 Volatilization from Water:
    Henry LC:  9.66E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.468E+006  hours   (3.528E+005 days)
    Half-Life from Model Lake : 9.238E+007  hours   (3.849E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.92  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.83  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       0.0021          5.51         1000       
   Water     32              360          1000       
   Soil      68              720          1000       
   Sediment  0.0688          3.24e+003    0          
     Persistence Time: 628 hr

    Click to predict properties on the Chemicalize site


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