ChemSpider 2D Image | 6-(2,4-Diamino-6-ethyl-5-pyrimidinyl)-4-(3-methoxypropyl)-2,2-dimethyl-2H-1,4-benzoxazin-3(4H)-one | C20H27N5O3

6-(2,4-Diamino-6-ethyl-5-pyrimidinyl)-4-(3-methoxypropyl)-2,2-dimethyl-2H-1,4-benzoxazin-3(4H)-one

  • Molecular FormulaC20H27N5O3
  • Average mass Da
  • Monoisotopic mass Da
  • ChemSpider ID5290509

More details:






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

2H-1,4-Benzoxazin-3(4H)-one, 6-(2,4-diamino-6-ethyl-5-pyrimidinyl)-4-(3-methoxypropyl)-2,2-dimethyl- [ACD/Index Name]
6-(2,4-Diamino-6-ethyl-5-pyrimidinyl)-4-(3-methoxypropyl)-2,2-dimethyl-2H-1,4-benzoxazin-3(4H)-on [German] [ACD/IUPAC Name]
6-(2,4-Diamino-6-ethyl-5-pyrimidinyl)-4-(3-methoxypropyl)-2,2-dimethyl-2H-1,4-benzoxazin-3(4H)-one [ACD/IUPAC Name]
6-(2,4-Diamino-6-éthyl-5-pyrimidinyl)-4-(3-méthoxypropyl)-2,2-diméthyl-2H-1,4-benzoxazin-3(4H)-one [French] [ACD/IUPAC Name]
6-(2,4-DIAMINO-6-ETHYLPYRIMIDIN-5-YL)-4-(3-METHOXYPROPYL)-2,2-DIMETHYL-2H-1,4-BENZOXAZIN-3(4H)-ONE
1,4-benzoxazin-3-one, 19
5IG
6-(2,4-diamino-6-ethylpyrimidin-5-yl)-4-(3-methoxypropyl)-2,2-dimethyl-1,4-benzoxazin-3-one
6-(2,4-diamino-6-ethylpyrimidin-5-yl)-4-(3-methoxypropyl)-2,2-dimethyl-3,4-dihydro-2H-1,4-benzoxazin-3-one

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

No predicted properties have been calculated for this compound.

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  1.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  592.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  255.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.64E-013  (Modified Grain method)
    Subcooled liquid VP: 1.19E-010 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):  313.5
       log Kow used: 1.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  14.796 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Anilines (amino-meta)

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.73E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.889E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.26  (KowWin est)
  Log Kaw used:  -15.150  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.410
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0380
   Biowin2 (Non-Linear Model)     :   0.0027
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6695  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1257  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2402
   Biowin6 (MITI Non-Linear Model):   0.0010
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3493
 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):  1.59E-008 Pa (1.19E-010 mm Hg)
  Log Koa (Koawin est  ): 16.410
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  189 
       Octanol/air (Koa) model:  6.31E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 218.7305 E-12 cm3/molecule-sec
      Half-Life =     0.049 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.587 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1257
      Log Koc:  3.099 

 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 = 0.273 (BCF = 1.877)
       log Kow used: 1.26 (estimated)

 Volatilization from Water:
    Henry LC:  1.73E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.645E+013  hours   (2.769E+012 days)
    Half-Life from Model Lake : 7.249E+014  hours   (3.02E+013 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       1.66e-006       1.17         1000       
   Water     42.8            4.32e+003    1000       
   Soil      57.1            8.64e+003    1000       
   Sediment  0.1             3.89e+004    0          
     Persistence Time: 1.84e+003 hr




                    

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