ChemSpider 2D Image | 2-[(2-Isopropyl-5-methylphenoxy)methyl]-1-methyl-1H-benzimidazole | C19H22N2O

2-[(2-Isopropyl-5-methylphenoxy)methyl]-1-methyl-1H-benzimidazole

  • Molecular FormulaC19H22N2O
  • Average mass294.391 Da
  • Monoisotopic mass294.173218 Da
  • ChemSpider ID627309

More details:






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

1H-Benzimidazole, 1-methyl-2-[[5-methyl-2-(1-methylethyl)phenoxy]methyl]- [ACD/Index Name]
2-[(2-Isopropyl-5-methylphenoxy)methyl]-1-methyl-1H-benzimidazol [German] [ACD/IUPAC Name]
2-[(2-Isopropyl-5-methylphenoxy)methyl]-1-methyl-1H-benzimidazole [ACD/IUPAC Name]
2-[(2-Isopropyl-5-méthylphénoxy)méthyl]-1-méthyl-1H-benzimidazole [French] [ACD/IUPAC Name]
1-methyl-2-[(5-methyl-2-propan-2-ylphenoxy)methyl]benzimidazole
1-methyl-2-{[5-methyl-2-(propan-2-yl)phenoxy]methyl}-1H-benzimidazole
379253-38-0 [RN]
C19H22N2O

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

EU-0010142 [DBID]
ZINC00118424 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 478.1±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.4±3.0 kJ/mol
Flash Point: 243.0±27.3 °C
Index of Refraction: 1.578
Molar Refractivity: 90.1±0.5 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 5.40
ACD/LogD (pH 5.5): 4.93
ACD/BCF (pH 5.5): 3089.96
ACD/KOC (pH 5.5): 10071.05
ACD/LogD (pH 7.4): 5.06
ACD/BCF (pH 7.4): 4139.45
ACD/KOC (pH 7.4): 13491.65
Polar Surface Area: 27 Å2
Polarizability: 35.7±0.5 10-24cm3
Surface Tension: 36.4±7.0 dyne/cm
Molar Volume: 271.4±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) =  5.57

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  453.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  178.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.04E-008  (Modified Grain method)
    Subcooled liquid VP: 4.12E-007 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):  0.2299
       log Kow used: 5.57 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.10659 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.02E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.752E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.57  (KowWin est)
  Log Kaw used:  -5.484  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.054
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8486
   Biowin2 (Non-Linear Model)     :   0.9030
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3408  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3631  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0663
   Biowin6 (MITI Non-Linear Model):   0.0354
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3531
 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):  5.49E-005 Pa (4.12E-007 mm Hg)
  Log Koa (Koawin est  ): 11.054
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0546 
       Octanol/air (Koa) model:  0.0278 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.664 
       Mackay model           :  0.814 
       Octanol/air (Koa) model:  0.69 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 165.2539 E-12 cm3/molecule-sec
      Half-Life =     0.065 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.777 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.739 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.261E+004
      Log Koc:  4.629 

 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 = 3.592 (BCF = 3908)
       log Kow used: 5.57 (estimated)

 Volatilization from Water:
    Henry LC:  8.02E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.253E+004  hours   (522 days)
    Half-Life from Model Lake : 1.368E+005  hours   (5700 days)

 Removal In Wastewater Treatment:
    Total removal:              89.10  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    88.35  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       0.0341          1.55         1000       
   Water     6.57            900          1000       
   Soil      45.5            1.8e+003     1000       
   Sediment  47.9            8.1e+003     0          
     Persistence Time: 2.01e+003 hr




                    

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