phenylimidazole C9H8N2 structure

C9H8N2 structure
Molecular Formula C9H8N2
Average mass 144.173 Da
Density 1.1±0.1 g/cm3
Boiling Point 276.0±9.0 °C at 760 mmHg
Flash Point 120.7±18.7 °C
Molar Refractivity 45.9±0.5 cm3
Polarizability 18.2±0.5 10-24cm3
Surface Tension 42.2±7.0 dyne/cm
Molar Volume 135.8±7.0 cm3
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Not Available Novochemy
      [NC-14951]
    • Safety:

      20/21/22 Novochemy
      [NC-14951]
      20/21/36/37/39 Novochemy
      [NC-14951]
      26-37 Alfa Aesar L10579
      36/38 Alfa Aesar L10579
      GHS07; GHS09 Novochemy
      [NC-14951]
      H304; H403 Novochemy
      [NC-14951]
      H315-H319 Alfa Aesar L10579
      Harmful/Irritant SynQuest 3H32-1-W3, 64651
      IRRITANT Alfa Aesar L10579
      IRRITANT Matrix Scientific 004505
      P280-P305+P351+P338-P362-P321-P332+P313-P337+P313 Alfa Aesar L10579
      P332+P313; P305+P351+P338 Novochemy
      [NC-14951]
      R22 Novochemy
      [NC-14951]
      Warning Alfa Aesar L10579
      Warning Novochemy
      [NC-14951]
      WARNING: Irritates skin and eyes Alfa Aesar L10579
  • Gas Chromatography

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

Density: 1.1±0.1 g/cm3
Boiling Point: 276.0±9.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 49.4±3.0 kJ/mol
Flash Point: 120.7±18.7 °C
Index of Refraction: 1.592
Molar Refractivity: 45.9±0.5 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.98
ACD/LogD (pH 5.5): 1.28
ACD/BCF (pH 5.5): 4.73
ACD/KOC (pH 5.5): 88.40
ACD/LogD (pH 7.4): 1.55
ACD/BCF (pH 7.4): 8.82
ACD/KOC (pH 7.4): 164.87
Polar Surface Area: 18 Å2
Polarizability: 18.2±0.5 10-24cm3
Surface Tension: 42.2±7.0 dyne/cm
Molar Volume: 135.8±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) = 1.82

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 311.40 (Adapted Stein & Brown method)
 Melting Pt (deg C): 78.18 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.00664 (Mean VP of Antoine & Grain methods)
 MP (exp database): 13 deg C
 BP (exp database): 276 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 2232
 log Kow used: 1.82 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 1714.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.36E-008 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 5.644E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 1.82 (KowWin est)
 Log Kaw used: -6.255 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 8.075
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.8070
 Biowin2 (Non-Linear Model) : 0.9405
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.9026 (weeks )
 Biowin4 (Primary Survey Model) : 3.6446 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.3490
 Biowin6 (MITI Non-Linear Model): 0.3373
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.2908
 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): 0.921 Pa (0.00691 mm Hg)
 Log Koa (Koawin est ): 8.075
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 3.26E-006 
 Octanol/air (Koa) model: 2.92E-005 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.000118 
 Mackay model : 0.00026 
 Octanol/air (Koa) model: 0.00233 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 39.3873 E-12 cm3/molecule-sec
 Half-Life = 0.272 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 3.259 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.000189 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 367.3
 Log Koc: 2.565 

 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 = 0.703 (BCF = 5.051)
 log Kow used: 1.82 (estimated)

 Volatilization from Water:
 Henry LC: 1.36E-008 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 5.169E+004 hours (2154 days)
 Half-Life from Model Lake : 5.64E+005 hours (2.35E+004 days)

 Removal In Wastewater Treatment:
 Total removal: 2.11 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 2.02 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 0.194 6.52 1000 
 Water 27.4 360 1000 
 Soil 72.4 720 1000 
 Sediment 0.081 3.24e+003 0 
 Persistence Time: 580 hr




 

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