ChemSpider 2D Image | 3-(2,4-Dimethylphenyl)-2-[(4,6-dimethyl-2-pyrimidinyl)amino]-3,5-dihydro-4H-imidazol-4-one | C17H19N5O

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

  • Molecular FormulaC17H19N5O
  • Average mass309.366 Da
  • Monoisotopic mass309.158966 Da
  • ChemSpider ID657424

More details:

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

3-(2,4-Dimethylphenyl)-2-[(4,6-dimethyl-2-pyrimidinyl)amino]-3,5-dihydro-4H-imidazol-4-on [German] [ACD/IUPAC Name]
3-(2,4-Dimethylphenyl)-2-[(4,6-dimethyl-2-pyrimidinyl)amino]-3,5-dihydro-4H-imidazol-4-one [ACD/IUPAC Name]
3-(2,4-Diméthylphényl)-2-[(4,6-diméthyl-2-pyrimidinyl)amino]-3,5-dihydro-4H-imidazol-4-one [French] [ACD/IUPAC Name]
4H-Imidazol-4-one, 3-(2,4-dimethylphenyl)-2-[(4,6-dimethyl-2-pyrimidinyl)amino]-3,5-dihydro- [ACD/Index Name]
1-(2,4-dimethylphenyl)-2-[(4,6-dimethylpyrimidin-2-yl)amino]-2-imidazolin-5-one
1-(2,4-dimethylphenyl)-2-[(4,6-dimethylpyrimidin-2-yl)amino]-4H-imidazol-5-one
3-(2,4-Dimethyl-phenyl)-2-(4,6-dimethyl-pyrimidin-2-ylamino)-3,5-dihydro-imidazol-4-one
3-(2,4-dimethylphenyl)-2-[(4,6-dimethylpyrimidin-2-yl)amino]-3,5-dihydro-4H-imidazol-4-one
351337-24-1 [RN]

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

BAS 01306664 [DBID]
BIM-0048546.P001 [DBID]
CBMicro_048439 [DBID]
EU-0049118 [DBID]
ZINC00202180 [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: 496.8±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 76.5±3.0 kJ/mol
    Flash Point: 254.2±31.5 °C
    Index of Refraction: 1.654
    Molar Refractivity: 89.5±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 1.96
    ACD/LogD (pH 5.5): 2.74
    ACD/BCF (pH 5.5): 71.37
    ACD/KOC (pH 5.5): 738.43
    ACD/LogD (pH 7.4): 2.74
    ACD/BCF (pH 7.4): 71.41
    ACD/KOC (pH 7.4): 738.80
    Polar Surface Area: 70 Å2
    Polarizability: 35.5±0.5 10-24cm3
    Surface Tension: 45.8±7.0 dyne/cm
    Molar Volume: 244.2±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) =  3.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  482.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  204.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.26E-010  (Modified Grain method)
    Subcooled liquid VP: 7.37E-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):  19.33
       log Kow used: 3.22 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  410.43 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.93E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.950E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.22  (KowWin est)
  Log Kaw used:  -9.438  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.658
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7953
   Biowin2 (Non-Linear Model)     :   0.8466
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0269  (months      )
   Biowin4 (Primary Survey Model) :   3.2243  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0209
   Biowin6 (MITI Non-Linear Model):   0.0082
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9984
 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):  9.83E-006 Pa (7.37E-008 mm Hg)
  Log Koa (Koawin est  ): 12.658
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.305 
       Octanol/air (Koa) model:  1.12 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.917 
       Mackay model           :  0.961 
       Octanol/air (Koa) model:  0.989 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  53.9442 E-12 cm3/molecule-sec
      Half-Life =     0.198 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.379 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.939 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4329
      Log Koc:  3.636 

 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 = 1.778 (BCF = 59.95)
       log Kow used: 3.22 (estimated)

 Volatilization from Water:
    Henry LC:  8.93E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.153E+008  hours   (4.805E+006 days)
    Half-Life from Model Lake : 1.258E+009  hours   (5.242E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               8.06  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.92  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       0.000756        4.76         1000       
   Water     9.89            1.44e+003    1000       
   Soil      89.7            2.88e+003    1000       
   Sediment  0.422           1.3e+004     0          
     Persistence Time: 2.75e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement