ChemSpider 2D Image | 3-(1H-Imidazol-1-ylmethyl)-2-isopropyl-1H-indole | C15H17N3

3-(1H-Imidazol-1-ylmethyl)-2-isopropyl-1H-indole

  • Molecular FormulaC15H17N3
  • Average mass239.316 Da
  • Monoisotopic mass239.142242 Da
  • ChemSpider ID168737

More details:






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

1H-Indole, 3-(1H-imidazol-1-ylmethyl)-2-(1-methylethyl)- [ACD/Index Name]
3-(1h-imidazol-1-ylmethyl)-2-(propan-2-yl)-1h-indole
3-(1H-Imidazol-1-ylmethyl)-2-isopropyl-1H-indol [German] [ACD/IUPAC Name]
3-(1H-Imidazol-1-ylmethyl)-2-isopropyl-1H-indole [ACD/IUPAC Name]
3-(1H-Imidazol-1-ylméthyl)-2-isopropyl-1H-indole [French] [ACD/IUPAC Name]
72818-36-1 [RN]
3-((1H-Imidazol-1-yl)methyl)-2-isopropyl-1H-indole
3-Imidazol-1-ylmethyl-2-isopropyl-1H-indole
3-Imidazol-1-ylmethyl-2-isopropyl-1H-indole(UK-34787)
94442-86-1 [RN]

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

UK 34787 [DBID]
NSC342229 [DBID]
UK-34787 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 447.8±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 67.9±3.0 kJ/mol
Flash Point: 224.6±24.6 °C
Index of Refraction: 1.631
Molar Refractivity: 73.7±0.5 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.72
ACD/LogD (pH 5.5): 1.56
ACD/BCF (pH 5.5): 4.09
ACD/KOC (pH 5.5): 37.45
ACD/LogD (pH 7.4): 2.85
ACD/BCF (pH 7.4): 80.82
ACD/KOC (pH 7.4): 740.80
Polar Surface Area: 34 Å2
Polarizability: 29.2±0.5 10-24cm3
Surface Tension: 42.2±7.0 dyne/cm
Molar Volume: 207.0±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) =  3.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  429.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  164.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.73E-008  (Modified Grain method)
    Subcooled liquid VP: 1.56E-006 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):  14.47
       log Kow used: 3.83 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9.7442 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.07E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.247E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.83  (KowWin est)
  Log Kaw used:  -7.072  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.902
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6883
   Biowin2 (Non-Linear Model)     :   0.5467
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5954  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4339  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0069
   Biowin6 (MITI Non-Linear Model):   0.0334
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0798
 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):  0.000208 Pa (1.56E-006 mm Hg)
  Log Koa (Koawin est  ): 10.902
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0144 
       Octanol/air (Koa) model:  0.0196 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.343 
       Mackay model           :  0.536 
       Octanol/air (Koa) model:  0.61 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 239.2086 E-12 cm3/molecule-sec
      Half-Life =     0.045 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.537 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.439 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.056E+004
      Log Koc:  4.313 

 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 = 2.250 (BCF = 177.9)
       log Kow used: 3.83 (estimated)

 Volatilization from Water:
    Henry LC:  2.07E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.376E+005  hours   (1.823E+004 days)
    Half-Life from Model Lake : 4.773E+006  hours   (1.989E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              22.95  percent
    Total biodegradation:        0.26  percent
    Total sludge adsorption:    22.69  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       0.0161          1.07         1000       
   Water     13.3            900          1000       
   Soil      84.5            1.8e+003     1000       
   Sediment  2.11            8.1e+003     0          
     Persistence Time: 1.49e+003 hr




                    

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