ChemSpider 2D Image | 1-(~2~H_3_)Methyl(~2~H_3_)-1H-imidazole | C4D6N2

1-(2H3)Methyl(2H3)-1H-imidazole

  • Molecular FormulaC4D6N2
  • Average mass88.141 Da
  • Monoisotopic mass88.090759 Da
  • ChemSpider ID9518924
  • Non-standard isotope - Non-standard isotope


More details:






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

1-(2H3)Methyl(2H3)-1H-imidazol [German] [ACD/IUPAC Name]
1-(2H3)Methyl(2H3)-1H-imidazole [ACD/IUPAC Name]
1-(2H3)Méthyl(2H3)-1H-imidazole [French] [ACD/IUPAC Name]
1H-Imidazole-2,4,5-d3, 1-(methyl-d3)- [ACD/Index Name]
1-Methylimidazole-d6

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

Density: 1.0±0.1 g/cm3
Boiling Point: 198.7±9.0 °C at 760 mmHg
Vapour Pressure: 0.5±0.4 mmHg at 25°C
Enthalpy of Vaporization: 41.7±3.0 kJ/mol
Flash Point: 92.2±0.0 °C
Index of Refraction: 1.525
Molar Refractivity: 25.3±0.5 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -0.21
ACD/LogD (pH 5.5): -1.35
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.02
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 19.87
Polar Surface Area: 18 Å2
Polarizability: 10.0±0.5 10-24cm3
Surface Tension: 35.0±7.0 dyne/cm
Molar Volume: 82.4±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) =  0.61
    Log Kow (Exper. database match) =  -0.06
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  194.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  2.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.451  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -6 deg C
    BP  (exp database):  195.5 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.458e+005
       log Kow used: -0.06 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  1e+006 mg/L (20 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  77219 mg/L
    Wat Sol (Exper. database match) =  1000000.00
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.01E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.342E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.06  (exp database)
  Log Kaw used:  -2.485  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  2.425
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7085
   Biowin2 (Non-Linear Model)     :   0.8633
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0177  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7293  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4929
   Biowin6 (MITI Non-Linear Model):   0.6307
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4702
 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):  54.9 Pa (0.412 mm Hg)
  Log Koa (Koawin est  ): 2.425
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.46E-008 
       Octanol/air (Koa) model:  6.53E-011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.97E-006 
       Mackay model           :  4.37E-006 
       Octanol/air (Koa) model:  5.23E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  36.1360 E-12 cm3/molecule-sec
      Half-Life =     0.296 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.552 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.17E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  15.75
      Log Koc:  1.197 

 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 = 0.500 (BCF = 3.162)
       log Kow used: -0.06 (expkow database)

 Volatilization from Water:
    Henry LC:  8.01E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      7.548  hours
    Half-Life from Model Lake :      158.3  hours   (6.597 days)

 Removal In Wastewater Treatment:
    Total removal:               5.80  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.70  percent
    Total to Air:                4.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.12            7.1          1000       
   Water     50.7            360          1000       
   Soil      47.1            720          1000       
   Sediment  0.0934          3.24e+003    0          
     Persistence Time: 237 hr




                    

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