ChemSpider 2D Image | Methyl N-({3-[(4,6-dimethoxy-2-pyrimidinyl)oxy]-2-pyridinyl}carbonyl)-2-methylalaninate | C17H20N4O6

Methyl N-({3-[(4,6-dimethoxy-2-pyrimidinyl)oxy]-2-pyridinyl}carbonyl)-2-methylalaninate

  • Molecular FormulaC17H20N4O6
  • Average mass376.364 Da
  • Monoisotopic mass376.138275 Da
  • ChemSpider ID3463499

More details:






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

Alanine, N-[[3-[(4,6-dimethoxy-2-pyrimidinyl)oxy]-2-pyridinyl]carbonyl]-2-methyl-, methyl ester [ACD/Index Name]
Methyl N-({3-[(4,6-dimethoxy-2-pyrimidinyl)oxy]-2-pyridinyl}carbonyl)-2-methylalaninate [ACD/IUPAC Name]
Methyl-N-({3-[(4,6-dimethoxy-2-pyrimidinyl)oxy]-2-pyridinyl}carbonyl)-2-methylalaninat [German] [ACD/IUPAC Name]
N-({3-[(4,6-Diméthoxy-2-pyrimidinyl)oxy]-2-pyridinyl}carbonyl)-2-méthylalaninate de méthyle [French] [ACD/IUPAC Name]
2-[[[3-[(4,6-Dimethoxypyrimidin-2-yl)oxy]pyridin-2-yl]carbonyl]amino]-2-methylpropionoic acid, methyl ester

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.546
Molar Refractivity: 94.2±0.3 cm3
#H bond acceptors: 10
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 1.10
ACD/LogD (pH 5.5): 1.16
ACD/BCF (pH 5.5): 4.49
ACD/KOC (pH 5.5): 101.90
ACD/LogD (pH 7.4): 1.16
ACD/BCF (pH 7.4): 4.49
ACD/KOC (pH 7.4): 101.89
Polar Surface Area: 122 Å2
Polarizability: 37.4±0.5 10-24cm3
Surface Tension: 48.7±3.0 dyne/cm
Molar Volume: 297.6±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) =  1.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  526.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  225.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.11E-011  (Modified Grain method)
    Subcooled liquid VP: 5.74E-009 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):  328.7
       log Kow used: 1.31 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  14265 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.68E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.192E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.31  (KowWin est)
  Log Kaw used:  -15.163  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.473
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0099
   Biowin2 (Non-Linear Model)     :   0.9996
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8528  (months      )
   Biowin4 (Primary Survey Model) :   3.7983  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7175
   Biowin6 (MITI Non-Linear Model):   0.3722
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5014
 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):  7.65E-007 Pa (5.74E-009 mm Hg)
  Log Koa (Koawin est  ): 16.473
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.92 
       Octanol/air (Koa) model:  7.29E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.993 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  79.1565 E-12 cm3/molecule-sec
      Half-Life =     0.135 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.621 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  351
      Log Koc:  2.545 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.186E-003  L/mol-sec
  Kb Half-Life at pH 8:       3.551  years  
  Kb Half-Life at pH 7:      35.505  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.305 (BCF = 2.019)
       log Kow used: 1.31 (estimated)

 Volatilization from Water:
    Henry LC:  1.68E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.761E+013  hours   (2.817E+012 days)
    Half-Life from Model Lake : 7.376E+014  hours   (3.073E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               1.93  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.84  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       3.8e-008        3.24         1000       
   Water     38.5            1.44e+003    1000       
   Soil      61.4            2.88e+003    1000       
   Sediment  0.0902          1.3e+004     0          
     Persistence Time: 1.39e+003 hr




                    

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