ChemSpider 2D Image | 2-[(2-Isopropyl-5-methylphenoxy)methyl]-1H-benzimidazole | C18H20N2O

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

  • Molecular FormulaC18H20N2O
  • Average mass280.364 Da
  • Monoisotopic mass280.157562 Da
  • ChemSpider ID599443

More details:

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

1H-Benzimidazole, 2-[[5-methyl-2-(1-methylethyl)phenoxy]methyl]- [ACD/Index Name]
2-[(2-Isopropyl-5-methylphenoxy)methyl]-1H-benzimidazol [German] [ACD/IUPAC Name]
2-[(2-Isopropyl-5-methylphenoxy)methyl]-1H-benzimidazole [ACD/IUPAC Name]
2-[(2-Isopropyl-5-méthylphénoxy)méthyl]-1H-benzimidazole [French] [ACD/IUPAC Name]
156142-69-7 [RN]
1H-Benzoimidazole, 2-(2-isopropyl-5-methylphenoxymethyl)-
2-(2-Isopropyl-5-methyl-phenoxymethyl)-1H-benzoimidazole
2-(benzimidazol-2-ylmethoxy)-4-methyl-1-(methylethyl)benzene
2-[(5-methyl-2-propan-2-ylphenoxy)methyl]-1H-benzimidazole
2-{[5-methyl-2-(propan-2-yl)phenoxy]methyl}-1H-benzimidazole

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

A2992/0126064 [DBID]
ZINC00056322 [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: 503.2±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 74.3±3.0 kJ/mol
Flash Point: 178.5±19.0 °C
Index of Refraction: 1.623
Molar Refractivity: 86.8±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.92
ACD/LogD (pH 5.5): 4.39
ACD/BCF (pH 5.5): 1150.39
ACD/KOC (pH 5.5): 4819.67
ACD/LogD (pH 7.4): 4.56
ACD/BCF (pH 7.4): 1707.66
ACD/KOC (pH 7.4): 7154.39
Polar Surface Area: 38 Å2
Polarizability: 34.4±0.5 10-24cm3
Surface Tension: 47.5±3.0 dyne/cm
Molar Volume: 246.1±3.0 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) =  5.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  480.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  192.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.44E-009  (Modified Grain method)
    Subcooled liquid VP: 8.33E-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):  0.8127
       log Kow used: 5.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.21271 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.76E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.537E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.03  (KowWin est)
  Log Kaw used:  -6.813  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.843
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8553
   Biowin2 (Non-Linear Model)     :   0.9191
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3718  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3833  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1076
   Biowin6 (MITI Non-Linear Model):   0.0511
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2735
 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):  1.11E-005 Pa (8.33E-008 mm Hg)
  Log Koa (Koawin est  ): 11.843
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.27 
       Octanol/air (Koa) model:  0.171 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.907 
       Mackay model           :  0.956 
       Octanol/air (Koa) model:  0.932 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 165.1179 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): 0.931 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.524E+004
      Log Koc:  4.402 

 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 = 3.170 (BCF = 1481)
       log Kow used: 5.03 (estimated)

 Volatilization from Water:
    Henry LC:  3.76E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.607E+005  hours   (1.086E+004 days)
    Half-Life from Model Lake : 2.844E+006  hours   (1.185E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              78.63  percent
    Total biodegradation:        0.68  percent
    Total sludge adsorption:    77.95  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       0.0408          1.55         1000       
   Water     10.8            900          1000       
   Soil      62.8            1.8e+003     1000       
   Sediment  26.3            8.1e+003     0          
     Persistence Time: 1.55e+003 hr

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