ChemSpider 2D Image | 2-Chloro-1-trityl-1H-imidazole | C22H17ClN2

2-Chloro-1-trityl-1H-imidazole

  • Molecular FormulaC22H17ClN2
  • Average mass344.837 Da
  • Monoisotopic mass344.108032 Da
  • ChemSpider ID2053756

More details:






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

1H-Imidazole, 2-chloro-1-(triphenylmethyl)- [ACD/Index Name]
2-Chlor-1-trityl-1H-imidazol [German] [ACD/IUPAC Name]
2-Chloro-1-trityl-1H-imidazole [ACD/IUPAC Name]
2-Chloro-1-trityl-1H-imidazole [French] [ACD/IUPAC Name]
67478-48-2 [RN]
[67478-48-2] [RN]
2-CHLORO-1-(TRIPHENYLMETHYL)-1H-IMIDAZOLE
2-chloro-1-(triphenylmethyl)imidazole
2-chloro-1-[2-(diphenylmethyl)phenyl]imidazole
2-Chloro-1-Trityl-1H-Imidazole (en)
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC04362897 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 528.5±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 80.3±3.0 kJ/mol
Flash Point: 273.4±32.9 °C
Index of Refraction: 1.617
Molar Refractivity: 105.9±0.5 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 6.43
ACD/LogD (pH 5.5): 5.39
ACD/BCF (pH 5.5): 7294.32
ACD/KOC (pH 5.5): 20171.40
ACD/LogD (pH 7.4): 5.39
ACD/BCF (pH 7.4): 7410.68
ACD/KOC (pH 7.4): 20493.22
Polar Surface Area: 18 Å2
Polarizability: 42.0±0.5 10-24cm3
Surface Tension: 44.5±7.0 dyne/cm
Molar Volume: 302.8±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) =  6.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  494.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  206.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.5E-010  (Modified Grain method)
    Subcooled liquid VP: 3.78E-008 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):  0.02984
       log Kow used: 6.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0022967 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.12E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.843E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.26  (KowWin est)
  Log Kaw used:  -5.894  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.154
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6013
   Biowin2 (Non-Linear Model)     :   0.4429
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0844  (months      )
   Biowin4 (Primary Survey Model) :   3.0461  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1003
   Biowin6 (MITI Non-Linear Model):   0.0054
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8682
 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):  5.04E-006 Pa (3.78E-008 mm Hg)
  Log Koa (Koawin est  ): 12.154
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.595 
       Octanol/air (Koa) model:  0.35 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.956 
       Mackay model           :  0.979 
       Octanol/air (Koa) model:  0.966 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  38.2119 E-12 cm3/molecule-sec
      Half-Life =     0.280 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.359 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.967 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.641E+006
      Log Koc:  6.215 

 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 = 4.122 (BCF = 1.325e+004)
       log Kow used: 6.26 (estimated)

 Volatilization from Water:
    Henry LC:  3.12E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.485E+004  hours   (1452 days)
    Half-Life from Model Lake : 3.803E+005  hours   (1.585E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              92.99  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.22  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       0.0522          6.72         1000       
   Water     2.22            1.44e+003    1000       
   Soil      37.5            2.88e+003    1000       
   Sediment  60.2            1.3e+004     0          
     Persistence Time: 4.42e+003 hr




                    

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