ChemSpider 2D Image | 2-[[5-(ethoxymethyl)-2-methyl-4-pyrimidinyl]amino]-1-(5-methoxy-1,2-dimethyl-3-indolyl)ethanone | C21H26N4O3

2-[[5-(ethoxymethyl)-2-methyl-4-pyrimidinyl]amino]-1-(5-methoxy-1,2-dimethyl-3-indolyl)ethanone

  • Molecular FormulaC21H26N4O3
  • Average mass382.456 Da
  • Monoisotopic mass382.200500 Da
  • ChemSpider ID569793

More details:






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

2-(5-Ethoxymethyl-2-methyl-pyrimidin-4-ylamino)-1-(5-methoxy-1,2-dimethyl-1H-indol-3-yl)-ethanone
2-[[5-(ethoxymethyl)-2-methyl-4-pyrimidinyl]amino]-1-(5-methoxy-1,2-dimethyl-3-indolyl)ethanone
2-{[5-(Ethoxymethyl)-2-methyl-4-pyrimidinyl]amino}-1-(5-methoxy-1,2-dimethyl-1H-indol-3-yl)ethanon [German] [ACD/IUPAC Name]
2-{[5-(Ethoxymethyl)-2-methyl-4-pyrimidinyl]amino}-1-(5-methoxy-1,2-dimethyl-1H-indol-3-yl)ethanone [ACD/IUPAC Name]
2-{[5-(Éthoxyméthyl)-2-méthyl-4-pyrimidinyl]amino}-1-(5-méthoxy-1,2-diméthyl-1H-indol-3-yl)éthanone [French] [ACD/IUPAC Name]
2-{[5-(ethoxymethyl)-2-methylpyrimidin-4-yl]amino}-1-(5-methoxy-1,2-dimethyl-1H-indol-3-yl)ethanone
Ethanone, 2-[[5-(ethoxymethyl)-2-methyl-4-pyrimidinyl]amino]-1-(5-methoxy-1,2-dimethyl-1H-indol-3-yl)- [ACD/Index Name]

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

BAS 00519298 [DBID]
ChemDiv2_004067 [DBID]
ZINC01822666 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 595.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 88.8±3.0 kJ/mol
Flash Point: 314.1±30.1 °C
Index of Refraction: 1.596
Molar Refractivity: 107.5±0.5 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 2.45
ACD/LogD (pH 5.5): 2.82
ACD/BCF (pH 5.5): 68.94
ACD/KOC (pH 5.5): 589.19
ACD/LogD (pH 7.4): 3.12
ACD/BCF (pH 7.4): 138.06
ACD/KOC (pH 7.4): 1179.98
Polar Surface Area: 78 Å2
Polarizability: 42.6±0.5 10-24cm3
Surface Tension: 41.3±7.0 dyne/cm
Molar Volume: 315.8±7.0 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) =  3.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  516.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  220.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.88E-011  (Modified Grain method)
    Subcooled liquid VP: 1.08E-008 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):  6.843
       log Kow used: 3.23 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1416.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.61E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.531E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.23  (KowWin est)
  Log Kaw used:  -14.972  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.202
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2324
   Biowin2 (Non-Linear Model)     :   0.0081
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9801  (months      )
   Biowin4 (Primary Survey Model) :   3.0957  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1088
   Biowin6 (MITI Non-Linear Model):   0.0030
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2322
 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):  1.44E-006 Pa (1.08E-008 mm Hg)
  Log Koa (Koawin est  ): 18.202
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.08 
       Octanol/air (Koa) model:  3.91E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.987 
       Mackay model           :  0.994 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 220.7709 E-12 cm3/molecule-sec
      Half-Life =     0.048 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.581 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.99 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  571.2
      Log Koc:  2.757 

 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 = 0.948 (BCF = 8.864)
       log Kow used: 3.23 (estimated)

 Volatilization from Water:
    Henry LC:  2.61E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.387E+013  hours   (1.828E+012 days)
    Half-Life from Model Lake : 4.786E+014  hours   (1.994E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               8.20  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     8.05  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       1.55e-008       1.16         1000       
   Water     9.83            1.44e+003    1000       
   Soil      89.7            2.88e+003    1000       
   Sediment  0.43            1.3e+004     0          
     Persistence Time: 2.76e+003 hr




                    

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