ChemSpider 2D Image | 1-(3,4-Dimethylphenyl)-2-[(4,6-dimethyl-2-pyrimidinyl)amino]-1H-imidazol-5-ol | C17H19N5O

1-(3,4-Dimethylphenyl)-2-[(4,6-dimethyl-2-pyrimidinyl)amino]-1H-imidazol-5-ol

  • Molecular FormulaC17H19N5O
  • Average mass309.366 Da
  • Monoisotopic mass309.158966 Da
  • ChemSpider ID649235

More details:

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

1-(3,4-Dimethylphenyl)-2-[(4,6-dimethyl-2-pyrimidinyl)amino]-1H-imidazol-5-ol [ACD/IUPAC Name]
1-(3,4-Dimethylphenyl)-2-[(4,6-dimethyl-2-pyrimidinyl)amino]-1H-imidazol-5-ol [German] [ACD/IUPAC Name]
1-(3,4-Diméthylphényl)-2-[(4,6-diméthyl-2-pyrimidinyl)amino]-1H-imidazol-5-ol [French] [ACD/IUPAC Name]
1H-Imidazol-5-ol, 1-(3,4-dimethylphenyl)-2-[(4,6-dimethyl-2-pyrimidinyl)amino]- [ACD/Index Name]
1-(3,4-dimethylphenyl)-2-[(4,6-dimethylpyrimidin-2-yl)amino]-1H-imidazol-5-ol
3-(3,4-Dimethyl-phenyl)-2-(4,6-dimethyl-pyrimidin-2-ylamino)-3H-imidazol-4-ol
3-(3,4-dimethylphenyl)-2-[(4,6-dimethylpyrimidin-2-yl)amino]imidazol-4-ol
336176-21-7 [RN]

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

AG-690/12871227 [DBID]
BAS 01095083 [DBID]
ChemDiv2_003845 [DBID]
EU-0004707 [DBID]
MLS000122917 [DBID]
SMR000123580 [DBID]
ZINC00182098 [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: 579.1±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 89.9±3.0 kJ/mol
    Flash Point: 304.1±32.9 °C
    Index of Refraction: 1.654
    Molar Refractivity: 89.5±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.02
    ACD/LogD (pH 5.5): 3.15
    ACD/BCF (pH 5.5): 142.91
    ACD/KOC (pH 5.5): 1187.82
    ACD/LogD (pH 7.4): 3.14
    ACD/BCF (pH 7.4): 138.65
    ACD/KOC (pH 7.4): 1152.34
    Polar Surface Area: 76 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) =  4.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  512.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  218.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.39E-011  (Modified Grain method)
    Subcooled liquid VP: 1.61E-009 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):  0.6496
       log Kow used: 4.94 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.62652 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.89E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.710E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.94  (KowWin est)
  Log Kaw used:  -13.491  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.431
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7010
   Biowin2 (Non-Linear Model)     :   0.4814
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1375  (months      )
   Biowin4 (Primary Survey Model) :   3.0586  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0948
   Biowin6 (MITI Non-Linear Model):   0.0049
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3252
 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):  2.15E-007 Pa (1.61E-009 mm Hg)
  Log Koa (Koawin est  ): 18.431
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  14 
       Octanol/air (Koa) model:  6.62E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 200.6840 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.640 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5383
      Log Koc:  3.731 

 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 = 3.106 (BCF = 1277)
       log Kow used: 4.94 (estimated)

 Volatilization from Water:
    Henry LC:  7.89E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.305E+012  hours   (5.438E+010 days)
    Half-Life from Model Lake : 1.424E+013  hours   (5.933E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              75.71  percent
    Total biodegradation:        0.66  percent
    Total sludge adsorption:    75.05  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       2.48e-006       1.28         1000       
   Water     6.38            1.44e+003    1000       
   Soil      76.5            2.88e+003    1000       
   Sediment  17.1            1.3e+004     0          
     Persistence Time: 3.43e+003 hr

    Click to predict properties on the Chemicalize site


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