ChemSpider 2D Image | N-{2-[6-(2,4-Diamino-6-ethyl-5-pyrimidinyl)-2,2-dimethyl-3-oxo-2,3-dihydro-4H-1,4-benzoxazin-4-yl]ethyl}acetamide | C20H26N6O3

N-{2-[6-(2,4-Diamino-6-ethyl-5-pyrimidinyl)-2,2-dimethyl-3-oxo-2,3-dihydro-4H-1,4-benzoxazin-4-yl]ethyl}acetamide

  • Molecular FormulaC20H26N6O3
  • Average mass Da
  • Monoisotopic mass Da
  • ChemSpider ID5290507

More details:

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

Acetamide, N-[2-[6-(2,4-diamino-6-ethyl-5-pyrimidinyl)-2,3-dihydro-2,2-dimethyl-3-oxo-4H-1,4-benzoxazin-4-yl]ethyl]- [ACD/Index Name]
N-{2-[6-(2,4-Diamino-6-ethyl-5-pyrimidinyl)-2,2-dimethyl-3-oxo-2,3-dihydro-4H-1,4-benzoxazin-4-yl]ethyl}acetamid [German] [ACD/IUPAC Name]
N-{2-[6-(2,4-Diamino-6-ethyl-5-pyrimidinyl)-2,2-dimethyl-3-oxo-2,3-dihydro-4H-1,4-benzoxazin-4-yl]ethyl}acetamide [ACD/IUPAC Name]
N-{2-[6-(2,4-Diamino-6-éthyl-5-pyrimidinyl)-2,2-diméthyl-3-oxo-2,3-dihydro-4H-1,4-benzoxazin-4-yl]éthyl}acétamide [French] [ACD/IUPAC Name]
N-{2-[6-(2,4-DIAMINO-6-ETHYLPYRIMIDIN-5-YL)-2,2-DIMETHYL-3-OXO-2,3-DIHYDRO-4H-1,4-BENZOXAZIN-4-YL]ETHYL}ACETAMIDE
1,4-benzoxazin-3-one, 20
3IG
N-{2-[6-(2,4-diamino-6-ethylpyrimidin-5-yl)-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl]ethyl}acetamide
N-{2-[6-(2,4-diamino-6-ethylpyrimidin-5-yl)-2,2-dimethyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-4-yl]ethyl}acetamide

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

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) =  0.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  676.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  294.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.13E-016  (Modified Grain method)
    Subcooled liquid VP: 7.21E-013 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):  150.4
       log Kow used: 0.01 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  218.81 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 :   5.87E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.486E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.01  (KowWin est)
  Log Kaw used:  -16.620  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.630
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5133
   Biowin2 (Non-Linear Model)     :   0.5053
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5952  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.3221  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2031
   Biowin6 (MITI Non-Linear Model):   0.0012
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6859
 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):  9.61E-011 Pa (7.21E-013 mm Hg)
  Log Koa (Koawin est  ): 16.630
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.12E+004 
       Octanol/air (Koa) model:  1.05E+004 
   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 = 217.1844 E-12 cm3/molecule-sec
      Half-Life =     0.049 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.591 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    :  4144
      Log Koc:  3.617 

 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: 0.01 (estimated)

 Volatilization from Water:
    Henry LC:  5.87E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.991E+015  hours   (8.296E+013 days)
    Half-Life from Model Lake : 2.172E+016  hours   (9.05E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       1.42e-005       1.18         1000       
   Water     53.2            4.32e+003    1000       
   Soil      46.7            8.64e+003    1000       
   Sediment  0.106           3.89e+004    0          
     Persistence Time: 1.53e+003 hr

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