ChemSpider 2D Image | 5-(3,4-Dimethylphenyl)-N-(4-isopropylbenzyl)-1-methyl-1H-imidazol-2-amine | C22H27N3

5-(3,4-Dimethylphenyl)-N-(4-isopropylbenzyl)-1-methyl-1H-imidazol-2-amine

  • Molecular FormulaC22H27N3
  • Average mass333.470 Da
  • Monoisotopic mass333.220490 Da
  • ChemSpider ID4174175

More details:

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

1H-Imidazol-2-amine, 5-(3,4-dimethylphenyl)-1-methyl-N-[[4-(1-methylethyl)phenyl]methyl]- [ACD/Index Name]
5-(3,4-Dimethylphenyl)-N-(4-isopropylbenzyl)-1-methyl-1H-imidazol-2-amin [German] [ACD/IUPAC Name]
5-(3,4-Dimethylphenyl)-N-(4-isopropylbenzyl)-1-methyl-1H-imidazol-2-amine [ACD/IUPAC Name]
5-(3,4-Diméthylphényl)-N-(4-isopropylbenzyl)-1-méthyl-1H-imidazol-2-amine [French] [ACD/IUPAC Name]
[5-(3,4-Dimethyl-phenyl)-1-methyl-1H-imidazol-2-yl]-(4-isopropyl-benzyl)-amine
5-(3,4-dimethylphenyl)-1-methyl-N-[(4-propan-2-ylphenyl)methyl]imidazol-2-amine
5-(3,4-dimethylphenyl)-1-methyl-N-[4-(propan-2-yl)benzyl]-1H-imidazol-2-amine
827330-23-4 [RN]

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

ZINC04678991 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 513.6±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 78.5±3.0 kJ/mol
    Flash Point: 264.4±32.9 °C
    Index of Refraction: 1.580
    Molar Refractivity: 105.4±0.5 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 5.66
    ACD/LogD (pH 5.5): 3.43
    ACD/BCF (pH 5.5): 68.73
    ACD/KOC (pH 5.5): 166.50
    ACD/LogD (pH 7.4): 4.91
    ACD/BCF (pH 7.4): 2099.22
    ACD/KOC (pH 7.4): 5085.15
    Polar Surface Area: 30 Å2
    Polarizability: 41.8±0.5 10-24cm3
    Surface Tension: 35.8±7.0 dyne/cm
    Molar Volume: 317.0±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) =  6.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  501.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  213.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.47E-010  (Modified Grain method)
    Subcooled liquid VP: 2.49E-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):  0.02112
       log Kow used: 6.52 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.091556 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.13E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.132E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.52  (KowWin est)
  Log Kaw used:  -7.428  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.948
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5190
   Biowin2 (Non-Linear Model)     :   0.1298
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1027  (months      )
   Biowin4 (Primary Survey Model) :   3.0526  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3532
   Biowin6 (MITI Non-Linear Model):   0.0014
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2761
 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):  3.32E-006 Pa (2.49E-008 mm Hg)
  Log Koa (Koawin est  ): 13.948
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.904 
       Octanol/air (Koa) model:  21.8 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.97 
       Mackay model           :  0.986 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 130.5014 E-12 cm3/molecule-sec
      Half-Life =     0.082 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.984 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.978 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.296E+005
      Log Koc:  5.112 

 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 = 4.319 (BCF = 2.085e+004)
       log Kow used: 6.52 (estimated)

 Volatilization from Water:
    Henry LC:  9.13E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.171E+006  hours   (4.879E+004 days)
    Half-Life from Model Lake : 1.278E+007  hours   (5.323E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              93.46  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.69  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       0.0163          1.97         1000       
   Water     1.85            1.44e+003    1000       
   Soil      35.1            2.88e+003    1000       
   Sediment  63.1            1.3e+004     0          
     Persistence Time: 4.6e+003 hr

    Click to predict properties on the Chemicalize site


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