ChemSpider 2D Image | 1-[(~2~H_5_)Phenyl(~2~H_2_)methyl]-1H-imidazole | C10H3D7N2

1-[(2H5)Phenyl(2H2)methyl]-1H-imidazole

  • Molecular FormulaC10H3D7N2
  • Average mass165.243 Da
  • Monoisotopic mass165.128342 Da
  • ChemSpider ID10486184

  • Non-standard isotope - Non-standard isotope

More details:

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

1-[(2H5)Phenyl(2H2)methyl]-1H-imidazol [German] [ACD/IUPAC Name]
1-[(2H5)Phenyl(2H2)methyl]-1H-imidazole [ACD/IUPAC Name]
1-[(2H5)Phényl(2H2)méthyl]-1H-imidazole [French] [ACD/IUPAC Name]
1H-Imidazole, 1-(phenyl-d5-methyl-d2)- [ACD/Index Name]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 310.0±11.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 52.9±3.0 kJ/mol
Flash Point: 141.3±19.3 °C
Index of Refraction: 1.580
Molar Refractivity: 50.5±0.5 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.46
ACD/LogD (pH 5.5): 0.22
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 8.13
ACD/LogD (pH 7.4): 1.41
ACD/BCF (pH 7.4): 6.56
ACD/KOC (pH 7.4): 125.70
Polar Surface Area: 18 Å2
Polarizability: 20.0±0.5 10-24cm3
Surface Tension: 41.1±7.0 dyne/cm
Molar Volume: 151.9±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) =  2.31
    Log Kow (Exper. database match) =  1.60
       Exper. Ref:  Avdeef,A (1993)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  316.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  85.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000452  (Modified Grain method)
    MP  (exp database):  68-70 deg C
    BP  (exp database):  310 deg C
    Subcooled liquid VP: 0.00115 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):  3000
       log Kow used: 1.60 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  546.45 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.47E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.136E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.60  (exp database)
  Log Kaw used:  -3.578  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.178
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8003
   Biowin2 (Non-Linear Model)     :   0.9283
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8716  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6244  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2515
   Biowin6 (MITI Non-Linear Model):   0.2306
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2835
 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):  0.153 Pa (0.00115 mm Hg)
  Log Koa (Koawin est  ): 5.178
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.96E-005 
       Octanol/air (Koa) model:  3.7E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000706 
       Mackay model           :  0.00156 
       Octanol/air (Koa) model:  2.96E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  41.7791 E-12 cm3/molecule-sec
      Half-Life =     0.256 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.072 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00113 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  663.7
      Log Koc:  2.822 

 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 = 0.532 (BCF = 3.404)
       log Kow used: 1.60 (expkow database)

 Volatilization from Water:
    Henry LC:  6.47E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      115.1  hours   (4.796 days)
    Half-Life from Model Lake :       1361  hours   (56.71 days)

 Removal In Wastewater Treatment:
    Total removal:               2.36  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.91  percent
    Total to Air:                0.36  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.789           6.14         1000       
   Water     37.2            360          1000       
   Soil      61.9            720          1000       
   Sediment  0.0936          3.24e+003    0          
     Persistence Time: 377 hr

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