ChemSpider 2D Image | 1-(4-Methoxyphenyl)-1H-imidazole | C10H10N2O

1-(4-Methoxyphenyl)-1H-imidazole

  • Molecular FormulaC10H10N2O
  • Average mass174.199 Da
  • Monoisotopic mass174.079315 Da
  • ChemSpider ID74299

More details:






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

1-(4-Methoxyphenyl)-1H-imidazol [German] [ACD/IUPAC Name]
1-(4-Methoxyphenyl)-1H-imidazole [ACD/IUPAC Name]
1-(4-Methoxy-phenyl)-1H-imidazole
1-(4-Méthoxyphényl)-1H-imidazole [French] [ACD/IUPAC Name]
10040-95-6 [RN]
1H-Imidazole, 1-(4-methoxyphenyl)- [ACD/Index Name]
[10040-95-6]
1- -1H-IMIDAZOLE
1-(4-HYDROXYPHENYL)IMIDAZOLE
1-(4-Methoxyphenyl)imidazole
More...

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

MFCD00060492 [DBID]
457612_ALDRICH [DBID]
e2 [DBID]
IFLab1_000959 [DBID]
ZINC00403105 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 316.9±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 53.6±3.0 kJ/mol
Flash Point: 145.4±23.2 °C
Index of Refraction: 1.570
Molar Refractivity: 51.7±0.5 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.89
ACD/LogD (pH 5.5): 1.38
ACD/BCF (pH 5.5): 5.21
ACD/KOC (pH 5.5): 86.91
ACD/LogD (pH 7.4): 1.77
ACD/BCF (pH 7.4): 13.07
ACD/KOC (pH 7.4): 217.90
Polar Surface Area: 27 Å2
Polarizability: 20.5±0.5 10-24cm3
Surface Tension: 40.0±7.0 dyne/cm
Molar Volume: 157.6±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) =  1.90

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  337.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  100.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.67E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000254 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):  1391
       log Kow used: 1.90 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  975.02 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.07E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.695E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.90  (KowWin est)
  Log Kaw used:  -7.482  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.382
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7965
   Biowin2 (Non-Linear Model)     :   0.9418
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7561  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6735  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4471
   Biowin6 (MITI Non-Linear Model):   0.4206
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2665
 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):  0.0339 Pa (0.000254 mm Hg)
  Log Koa (Koawin est  ): 9.382
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.86E-005 
       Octanol/air (Koa) model:  0.000592 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00319 
       Mackay model           :  0.00704 
       Octanol/air (Koa) model:  0.0452 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  52.1920 E-12 cm3/molecule-sec
      Half-Life =     0.205 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.459 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00511 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  261.5
      Log Koc:  2.417 

 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 = 0.766 (BCF = 5.83)
       log Kow used: 1.90 (estimated)

 Volatilization from Water:
    Henry LC:  8.07E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.576E+005  hours   (3.99E+004 days)
    Half-Life from Model Lake : 1.045E+007  hours   (4.353E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               2.16  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.07  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       0.0154          4.92         1000       
   Water     24.2            360          1000       
   Soil      75.7            720          1000       
   Sediment  0.0771          3.24e+003    0          
     Persistence Time: 685 hr




                    

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