ChemSpider 2D Image | 1-{2,3-Bis[(4-methoxybenzyl)oxy]propyl}-1H-imidazole | C22H26N2O4

1-{2,3-Bis[(4-methoxybenzyl)oxy]propyl}-1H-imidazole

  • Molecular FormulaC22H26N2O4
  • Average mass382.453 Da
  • Monoisotopic mass382.189270 Da
  • ChemSpider ID118828

More details:

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

1-{2,3-Bis[(4-methoxybenzyl)oxy]propyl}-1H-imidazol [German] [ACD/IUPAC Name]
1-{2,3-Bis[(4-methoxybenzyl)oxy]propyl}-1H-imidazole [ACD/IUPAC Name]
1-{2,3-Bis[(4-méthoxybenzyl)oxy]propyl}-1H-imidazole [French] [ACD/IUPAC Name]
1h-imidazole, 1-(2,3-bis((4-methoxyphenyl)methoxy)propyl)-
1H-Imidazole, 1-[2,3-bis[(4-methoxyphenyl)methoxy]propyl]- [ACD/Index Name]
1-(2,3-bis((4-methoxyphenyl)methoxy)propyl)-1H-imidazole
1-[2,3-Bis-(4-methoxy-benzyloxy)-propyl]-1H-imidazole
84750-41-4 [RN]
9068-94-4 [RN]
sc38249

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

SC 38249 [DBID]
SC-38249 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 569.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 82.3±3.0 kJ/mol
Flash Point: 298.5±30.1 °C
Index of Refraction: 1.550
Molar Refractivity: 108.5±0.5 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 0
ACD/LogP: 3.73
ACD/LogD (pH 5.5): 2.23
ACD/BCF (pH 5.5): 13.80
ACD/KOC (pH 5.5): 94.23
ACD/LogD (pH 7.4): 3.47
ACD/BCF (pH 7.4): 239.15
ACD/KOC (pH 7.4): 1633.29
Polar Surface Area: 55 Å2
Polarizability: 43.0±0.5 10-24cm3
Surface Tension: 39.6±7.0 dyne/cm
Molar Volume: 340.8±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) =  3.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  514.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  219.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.02E-010  (Modified Grain method)
    Subcooled liquid VP: 1.21E-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):  3.574
       log Kow used: 3.56 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.534 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.41E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.436E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.56  (KowWin est)
  Log Kaw used:  -10.744  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.304
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1346
   Biowin2 (Non-Linear Model)     :   0.0083
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2204  (months      )
   Biowin4 (Primary Survey Model) :   3.4307  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0043
   Biowin6 (MITI Non-Linear Model):   0.0146
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6598
 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):  1.61E-006 Pa (1.21E-008 mm Hg)
  Log Koa (Koawin est  ): 14.304
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.86 
       Octanol/air (Koa) model:  49.4 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.985 
       Mackay model           :  0.993 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 127.5117 E-12 cm3/molecule-sec
      Half-Life =     0.084 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.007 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.989 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1450
      Log Koc:  3.161 

 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 = 2.042 (BCF = 110.1)
       log Kow used: 3.56 (estimated)

 Volatilization from Water:
    Henry LC:  4.41E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.596E+009  hours   (1.082E+008 days)
    Half-Life from Model Lake : 2.832E+010  hours   (1.18E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              14.47  percent
    Total biodegradation:        0.20  percent
    Total sludge adsorption:    14.27  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       0.000225        2.01         1000       
   Water     9.11            1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  0.913           1.3e+004     0          
     Persistence Time: 2.83e+003 hr

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