ChemSpider 2D Image | N-(2,5-Dimethyl[1,3]oxazolo[5,4-d]pyrimidin-7-yl)alanine | C10H12N4O3

N-(2,5-Dimethyl[1,3]oxazolo[5,4-d]pyrimidin-7-yl)alanine

  • Molecular FormulaC10H12N4O3
  • Average mass236.227 Da
  • Monoisotopic mass236.090942 Da
  • ChemSpider ID2490836

More details:

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

Alanine, N-(2,5-dimethyloxazolo[5,4-d]pyrimidin-7-yl)- [ACD/Index Name]
N-(2,5-Dimethyl[1,3]oxazolo[5,4-d]pyrimidin-7-yl)alanin [German] [ACD/IUPAC Name]
N-(2,5-Dimethyl[1,3]oxazolo[5,4-d]pyrimidin-7-yl)alanine [ACD/IUPAC Name]
N-(2,5-Diméthyl[1,3]oxazolo[5,4-d]pyrimidin-7-yl)alanine [French] [ACD/IUPAC Name]
2-({2,5-DIMETHYL-[1,3]OXAZOLO[5,4-D]PYRIMIDIN-7-YL}AMINO)PROPANOIC ACID
2-({DIMETHYL-[1,3]OXAZOLO[5,4-D]PYRIMIDIN-7-YL}AMINO)PROPANOIC ACID
2-[(2,5-dimethyl-[1,3]oxazolo[5,4-d]pyrimidin-4-ium-7-yl)amino]propanoate

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

ChemDiv2_001093 [DBID]
EU-0048159 [DBID]
MLS000043162 [DBID]
SMR000019783 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.652
    Molar Refractivity: 60.7±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 2
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: -0.43
    ACD/LogD (pH 5.5): -2.37
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -3.71
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 101 Å2
    Polarizability: 24.1±0.5 10-24cm3
    Surface Tension: 70.1±3.0 dyne/cm
    Molar Volume: 166.0±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) =  1.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  397.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  164.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.59E-007  (Modified Grain method)
    Subcooled liquid VP: 9.78E-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):  8497
       log Kow used: 1.07 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 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 :   6.93E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.313E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.07  (KowWin est)
  Log Kaw used:  -14.548  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.618
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5834
   Biowin2 (Non-Linear Model)     :   0.3881
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7571  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6470  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0655
   Biowin6 (MITI Non-Linear Model):   0.0208
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2439
 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):  0.0013 Pa (9.78E-006 mm Hg)
  Log Koa (Koawin est  ): 15.618
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0023 
       Octanol/air (Koa) model:  1.02E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0767 
       Mackay model           :  0.155 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 186.9246 E-12 cm3/molecule-sec
      Half-Life =     0.057 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.687 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.116 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  104.8
      Log Koc:  2.020 

 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: 1.07 (estimated)

 Volatilization from Water:
    Henry LC:  6.93E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.299E+013  hours   (5.41E+011 days)
    Half-Life from Model Lake : 1.417E+014  hours   (5.902E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  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       1.7e-009        1.37         1000       
   Water     34              360          1000       
   Soil      66              720          1000       
   Sediment  0.0691          3.24e+003    0          
     Persistence Time: 614 hr

    Click to predict properties on the Chemicalize site


    Advertisement