1-(4-Methoxyphenyl)-1H-imidazole C10H10N2O structure

C10H10N2O structure
Molecular Formula C10H10N2O
Average mass 174.199 Da
Density 1.1±0.1 g/cm3
Boiling Point 316.9±25.0 °C at 760 mmHg
Flash Point 145.4±23.2 °C
Molar Refractivity 51.7±0.5 cm3
Polarizability 20.5±0.5 10-24cm3
Surface Tension 40.0±7.0 dyne/cm
Molar Volume 157.6±7.0 cm3
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      65-67 °C Alfa Aesar B25621
      66 °C Jean-Claude Bradley Open Melting Point Dataset 800
      64-66 °C Matrix Scientific
      64-67 °C Alfa Aesar B25621
      64-66 °C Matrix Scientific 005667
      64-66 °C SynQuest 73674, 4H07-1-22
      64-66 °C Oakwood
      [018799]
      199 °C Biosynth J-640090
    • Experimental Boiling Point:

      120 deg C / 0.1 mm (440.2367 °C / 760 mmHg)
      Alfa Aesar
      120 ° / 0.1 mm (440.2367 °C / 760 mmHg)
      Matrix Scientific
      120 °C / 0.1 mm (440.2367 °C / 760 mmHg)
      Alfa Aesar B25621
      120 °C / 0.1 mm (440.2367 °C / 760 mmHg)
      Matrix Scientific 005667
      120 °C / 0.1 mmHg (440.2367 °C / 760 mmHg)
      SynQuest 73674, 4H07-1-22
      120 °C / 0.1 mm (440.2367 °C / 760 mmHg)
      Oakwood
      [018799]
  • Miscellaneous
    • Safety:

      26-37 Alfa Aesar B25621
      36/37/38 Alfa Aesar B25621
      H315-H319-H335 Alfa Aesar B25621
      IRRITANT Alfa Aesar B25621
      IRRITANT Matrix Scientific 005667
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar B25621
      Warning Alfa Aesar B25621
      WARNING: Irritates lungs, eyes, skin Alfa Aesar B25621
  • Gas Chromatography

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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