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

2-[(4,6-Dimethyl-2-pyrimidinyl)amino]-1-(4-ethylphenyl)-1H-imidazol-5-ol

  • Molecular FormulaC17H19N5O
  • Average mass309.366 Da
  • Monoisotopic mass309.158966 Da
  • ChemSpider ID649246

More details:

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

1H-Imidazol-5-ol, 2-[(4,6-dimethyl-2-pyrimidinyl)amino]-1-(4-ethylphenyl)- [ACD/Index Name]
2-[(4,6-Dimethyl-2-pyrimidinyl)amino]-1-(4-ethylphenyl)-1H-imidazol-5-ol [ACD/IUPAC Name]
2-[(4,6-Dimethyl-2-pyrimidinyl)amino]-1-(4-ethylphenyl)-1H-imidazol-5-ol [German] [ACD/IUPAC Name]
2-[(4,6-Diméthyl-2-pyrimidinyl)amino]-1-(4-éthylphényl)-1H-imidazol-5-ol [French] [ACD/IUPAC Name]
2-[(4,6-dimethylpyrimidin-2-yl)amino]-1-(4-ethylphenyl)-1H-imidazol-5-ol
2-(4,6-Dimethyl-pyrimidin-2-ylamino)-3-(4-ethyl-phenyl)-3H-imidazol-4-ol
2-[(4,6-dimethylpyrimidin-2-yl)amino]-3-(4-ethylphenyl)imidazol-4-ol
336176-42-2 [RN]

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

BAS 01095094 [DBID]
MLS000114167 [DBID]
SMR000091606 [DBID]
ZINC00182111 [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: 563.4±52.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 87.8±3.0 kJ/mol
    Flash Point: 294.5±30.7 °C
    Index of Refraction: 1.653
    Molar Refractivity: 89.7±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.10
    ACD/LogD (pH 5.5): 2.93
    ACD/BCF (pH 5.5): 97.05
    ACD/KOC (pH 5.5): 901.89
    ACD/LogD (pH 7.4): 2.91
    ACD/BCF (pH 7.4): 92.98
    ACD/KOC (pH 7.4): 864.09
    Polar Surface Area: 76 Å2
    Polarizability: 35.6±0.5 10-24cm3
    Surface Tension: 47.3±7.0 dyne/cm
    Molar Volume: 245.0±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) =  4.89

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  512.51  (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):  0.7255
       log Kow used: 4.89 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.60992 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.50E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.799E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.89  (KowWin est)
  Log Kaw used:  -13.411  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.301
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6463
   Biowin2 (Non-Linear Model)     :   0.3427
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2124  (months      )
   Biowin4 (Primary Survey Model) :   3.1271  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2248
   Biowin6 (MITI Non-Linear Model):   0.0027
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8785
 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  ): 18.301
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  14 
       Octanol/air (Koa) model:  4.91E+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 = 201.5133 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.637 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    :  6291
      Log Koc:  3.799 

 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 = 3.063 (BCF = 1156)
       log Kow used: 4.89 (estimated)

 Volatilization from Water:
    Henry LC:  9.5E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.084E+012  hours   (4.517E+010 days)
    Half-Life from Model Lake : 1.183E+013  hours   (4.927E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              73.92  percent
    Total biodegradation:        0.65  percent
    Total sludge adsorption:    73.26  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       3.04e-006       1.27         1000       
   Water     6.56            1.44e+003    1000       
   Soil      77.7            2.88e+003    1000       
   Sediment  15.7            1.3e+004     0          
     Persistence Time: 3.38e+003 hr

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