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Search term: JZFXDWBFWBFKCP (Found by InChIKey (skeleton match))
ChemSpider 2D Image | Amino(anilino)-N-[5-(3-ethoxy-3-oxopropyl)-6-methyl-4-oxo-1,4-dihydro-2-pyrimidinyl]methaniminium | C17H22N5O3

Amino(anilino)-N-[5-(3-ethoxy-3-oxopropyl)-6-methyl-4-oxo-1,4-dihydro-2-pyrimidinyl]methaniminium

  • Molecular FormulaC17H22N5O3
  • Average mass344.388 Da
  • Monoisotopic mass344.171722 Da
  • ChemSpider ID5555903

  • Charge - Charge

More details:

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

2-Pyrimidinaminium, N-[amino(phenylamino)methylene]-5-(3-ethoxy-3-oxopropyl)-1,4-dihydro-6-methyl-4-oxo- [ACD/Index Name]
Amino(anilino)-N-[5-(3-ethoxy-3-oxopropyl)-6-methyl-4-oxo-1,4-dihydro-2-pyrimidinyl]methaniminium [ACD/IUPAC Name]
Amino(anilino)-N-[5-(3-ethoxy-3-oxopropyl)-6-methyl-4-oxo-1,4-dihydro-2-pyrimidinyl]methaniminium [German] [ACD/IUPAC Name]
Amino(anilino)-N-[5-(3-éthoxy-3-oxopropyl)-6-méthyl-4-oxo-1,4-dihydro-2-pyrimidinyl]méthaniminium [French] [ACD/IUPAC Name]

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

ZINC04386410 [DBID]

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

Density:
Boiling Point: 511.5±52.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.3±3.0 kJ/mol
Flash Point: 263.2±30.7 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 8
#H bond donors: 4
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 2.29
ACD/LogD (pH 5.5): 1.50
ACD/BCF (pH 5.5): 8.15
ACD/KOC (pH 5.5): 154.98
ACD/LogD (pH 7.4): 1.00
ACD/BCF (pH 7.4): 2.56
ACD/KOC (pH 7.4): 48.75
Polar Surface Area: 120 Å2
Polarizability:
Surface Tension:
Molar Volume:

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

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  -3.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  733.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  321.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.78E-018  (Modified Grain method)
    Subcooled liquid VP: 2.15E-014 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):  1e+006
       log Kow used: -3.28 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  34931 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.48E-028  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.432E-024 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -3.28  (KowWin est)
  Log Kaw used:  -26.218  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.938
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6521
   Biowin2 (Non-Linear Model)     :   0.8899
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4654  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4763  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0545
   Biowin6 (MITI Non-Linear Model):   0.0177
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0477
 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):  2.87E-012 Pa (2.15E-014 mm Hg)
  Log Koa (Koawin est  ): 22.938
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.05E+006 
       Octanol/air (Koa) model:  2.13E+010 
   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 = 153.0606 E-12 cm3/molecule-sec
      Half-Life =     0.070 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.839 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.393750 E-17 cm3/molecule-sec
      Half-Life =     0.155 Days (at 7E11 mol/cm3)
      Half-Life =      3.720 Hrs
   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    :  2.607E+004
      Log Koc:  4.416 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.020E-001  L/mol-sec
  Kb Half-Life at pH 8:      78.647  days   
  Kb Half-Life at pH 7:       2.153  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -3.28 (estimated)

 Volatilization from Water:
    Henry LC:  1.48E-028 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.341E+024  hours   (3.059E+023 days)
    Half-Life from Model Lake : 8.009E+025  hours   (3.337E+024 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       2.23e-013       1.16         1000       
   Water     46.5            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0892          8.1e+003     0          
     Persistence Time: 973 hr

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