ChemSpider 2D Image | 2-[(4,6-Dimethyl-2-pyrimidinyl)amino]-3-(3-methoxyphenyl)-3,5-dihydro-4H-imidazol-4-one | C16H17N5O2

2-[(4,6-Dimethyl-2-pyrimidinyl)amino]-3-(3-methoxyphenyl)-3,5-dihydro-4H-imidazol-4-one

  • Molecular FormulaC16H17N5O2
  • Average mass311.339 Da
  • Monoisotopic mass311.138214 Da
  • ChemSpider ID620159

More details:

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

2-[(4,6-Dimethyl-2-pyrimidinyl)amino]-3-(3-methoxyphenyl)-3,5-dihydro-4H-imidazol-4-on [German] [ACD/IUPAC Name]
2-[(4,6-Dimethyl-2-pyrimidinyl)amino]-3-(3-methoxyphenyl)-3,5-dihydro-4H-imidazol-4-one [ACD/IUPAC Name]
2-[(4,6-Diméthyl-2-pyrimidinyl)amino]-3-(3-méthoxyphényl)-3,5-dihydro-4H-imidazol-4-one [French] [ACD/IUPAC Name]
2-[(4,6-dimethylpyrimidin-2-yl)amino]-3-(3-methoxyphenyl)-3,5-dihydro-4H-imidazol-4-one
4H-Imidazol-4-one, 2-[(4,6-dimethyl-2-pyrimidinyl)amino]-3,5-dihydro-3-(3-methoxyphenyl)- [ACD/Index Name]
2-(4,6-Dimethyl-pyrimidin-2-ylamino)-3-(3-methoxy-phenyl)-3,5-dihydro-imidazol-4-one
2-[(4,6-dimethylpyrimidin-2-yl)amino]-1-(3-methoxyphenyl)-2-imidazolin-5-one
2-[(4,6-dimethylpyrimidin-2-yl)amino]-1-(3-methoxyphenyl)-4H-imidazol-5-one
337494-13-0 [RN]

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

BAS 01306661 [DBID]
TimTec1_006683 [DBID]
ZINC00102479 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 509.2±52.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 78.0±3.0 kJ/mol
    Flash Point: 261.7±30.7 °C
    Index of Refraction: 1.656
    Molar Refractivity: 86.5±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 0.96
    ACD/LogD (pH 5.5): 1.70
    ACD/BCF (pH 5.5): 11.52
    ACD/KOC (pH 5.5): 200.20
    ACD/LogD (pH 7.4): 1.70
    ACD/BCF (pH 7.4): 11.53
    ACD/KOC (pH 7.4): 200.29
    Polar Surface Area: 80 Å2
    Polarizability: 34.3±0.5 10-24cm3
    Surface Tension: 49.1±7.0 dyne/cm
    Molar Volume: 235.4±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) =  2.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  483.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  204.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.97E-010  (Modified Grain method)
    Subcooled liquid VP: 7.18E-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):  138.1
       log Kow used: 2.20 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2184.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.34E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.661E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.20  (KowWin est)
  Log Kaw used:  -10.751  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.951
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8170
   Biowin2 (Non-Linear Model)     :   0.9413
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1142  (months      )
   Biowin4 (Primary Survey Model) :   3.4357  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0942
   Biowin6 (MITI Non-Linear Model):   0.0178
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2519
 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):  9.57E-006 Pa (7.18E-008 mm Hg)
  Log Koa (Koawin est  ): 12.951
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.313 
       Octanol/air (Koa) model:  2.19 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.919 
       Mackay model           :  0.962 
       Octanol/air (Koa) model:  0.994 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 172.7799 E-12 cm3/molecule-sec
      Half-Life =     0.062 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.743 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.94 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1151
      Log Koc:  3.061 

 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 = 0.997 (BCF = 9.937)
       log Kow used: 2.20 (estimated)

 Volatilization from Water:
    Henry LC:  4.34E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.38E+009  hours   (9.918E+007 days)
    Half-Life from Model Lake : 2.597E+010  hours   (1.082E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               2.48  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.38  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       5.01e-005       1.49         1000       
   Water     19.2            1.44e+003    1000       
   Soil      80.7            2.88e+003    1000       
   Sediment  0.099           1.3e+004     0          
     Persistence Time: 2.09e+003 hr

    Click to predict properties on the Chemicalize site


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