1-Isopropylimidazole C6H10N2 structure

C6H10N2 structure
Molecular Formula C6H10N2
Average mass 110.157 Da
Density 1.0±0.1 g/cm3
Boiling Point 203.3±9.0 °C at 760 mmHg
Flash Point 76.7±18.7 °C
Molar Refractivity 34.3±0.5 cm3
Polarizability 13.6±0.5 10-24cm3
Surface Tension 31.5±7.0 dyne/cm
Molar Volume 114.0±7.0 cm3
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Not Available Novochemy
      [NC-37032]
    • Safety:

      20/21/22 Novochemy
      [NC-37032]
      20/21/36/37/39 Novochemy
      [NC-37032]
      GHS07; GHS09 Novochemy
      [NC-37032]
      H304; H332 Novochemy
      [NC-37032]
      P309+P311; P211; P242 Novochemy
      [NC-37032]
      R22 Novochemy
      [NC-37032]
      TBC SynQuest 3H32-1-CZ
      Warning Novochemy
      [NC-37032]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 203.3±9.0 °C at 760 mmHg
Vapour Pressure: 0.4±0.4 mmHg at 25°C
Enthalpy of Vaporization: 42.2±3.0 kJ/mol
Flash Point: 76.7±18.7 °C
Index of Refraction: 1.513
Molar Refractivity: 34.3±0.5 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.67
ACD/LogD (pH 5.5): -0.74
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.75
ACD/LogD (pH 7.4): 0.67
ACD/BCF (pH 7.4): 1.70
ACD/KOC (pH 7.4): 44.82
Polar Surface Area: 18 Å2
Polarizability: 13.6±0.5 10-24cm3
Surface Tension: 31.5±7.0 dyne/cm
Molar Volume: 114.0±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) = 1.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 221.63 (Adapted Stein & Brown method)
 Melting Pt (deg C): 14.36 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.121 (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 5528
 log Kow used: 1.51 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 14641 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.41E-004 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 3.173E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 1.51 (KowWin est)
 Log Kaw used: -2.239 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 3.749
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.6951
 Biowin2 (Non-Linear Model) : 0.8091
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.9557 (weeks )
 Biowin4 (Primary Survey Model) : 3.6888 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.3592
 Biowin6 (MITI Non-Linear Model): 0.4122
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.2248
 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): 14.9 Pa (0.112 mm Hg)
 Log Koa (Koawin est ): 3.749
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 2.01E-007 
 Octanol/air (Koa) model: 1.38E-009 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 7.26E-006 
 Mackay model : 1.61E-005 
 Octanol/air (Koa) model: 1.1E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 38.2746 E-12 cm3/molecule-sec
 Half-Life = 0.279 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 3.353 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 1.17E-005 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 48.03
 Log Koc: 1.681 

 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 = 0.466 (BCF = 2.926)
 log Kow used: 1.51 (estimated)

 Volatilization from Water:
 Henry LC: 0.000141 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 5.429 hours
 Half-Life from Model Lake : 147.2 hours (6.135 days)

 Removal In Wastewater Treatment:
 Total removal: 8.44 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.78 percent
 Total to Air: 6.57 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 2.02 6.71 1000 
 Water 41.2 360 1000 
 Soil 56.7 720 1000 
 Sediment 0.0983 3.24e+003 0 
 Persistence Time: 248 hr




 

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