ChemSpider 2D Image | 1-[4-(2-Isopropyl-5-methylphenoxy)butyl]-2-(methoxymethyl)-1H-benzimidazole | C23H30N2O2

1-[4-(2-Isopropyl-5-methylphenoxy)butyl]-2-(methoxymethyl)-1H-benzimidazole

  • Molecular FormulaC23H30N2O2
  • Average mass366.496 Da
  • Monoisotopic mass366.230713 Da
  • ChemSpider ID2545840

More details:

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

1-[4-(2-Isopropyl-5-methylphenoxy)butyl]-2-(methoxymethyl)-1H-benzimidazol [German] [ACD/IUPAC Name]
1-[4-(2-Isopropyl-5-methylphenoxy)butyl]-2-(methoxymethyl)-1H-benzimidazole [ACD/IUPAC Name]
1-[4-(2-Isopropyl-5-méthylphénoxy)butyl]-2-(méthoxyméthyl)-1H-benzimidazole [French] [ACD/IUPAC Name]
1H-Benzimidazole, 2-(methoxymethyl)-1-[4-[5-methyl-2-(1-methylethyl)phenoxy]butyl]- [ACD/Index Name]
1-[4-(2-Isopropyl-5-methyl-phenoxy)-butyl]-2-methoxymethyl-1H-benzoimidazole
2-(methoxymethyl)-1-{4-[5-methyl-2-(propan-2-yl)phenoxy]butyl}-1H-benzimidazole
methoxy(1-{4-[5-methyl-2-(methylethyl)phenoxy]butyl}benzimidazol-2-yl)methane

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

ZINC01926909 [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: 533.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 77.9±3.0 kJ/mol
Flash Point: 276.2±30.1 °C
Index of Refraction: 1.556
Molar Refractivity: 109.9±0.5 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 6.26
ACD/LogD (pH 5.5): 5.39
ACD/BCF (pH 5.5): 6652.14
ACD/KOC (pH 5.5): 17032.41
ACD/LogD (pH 7.4): 5.55
ACD/BCF (pH 7.4): 9662.29
ACD/KOC (pH 7.4): 24739.70
Polar Surface Area: 36 Å2
Polarizability: 43.6±0.5 10-24cm3
Surface Tension: 36.3±7.0 dyne/cm
Molar Volume: 342.2±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) =  6.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  511.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  217.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.22E-010  (Modified Grain method)
    Subcooled liquid VP: 1.4E-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):  0.02125
       log Kow used: 6.28 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.017758 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.20E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.769E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.28  (KowWin est)
  Log Kaw used:  -7.046  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.326
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4670
   Biowin2 (Non-Linear Model)     :   0.0977
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1727  (months      )
   Biowin4 (Primary Survey Model) :   3.2493  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0509
   Biowin6 (MITI Non-Linear Model):   0.0224
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5064
 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):  1.87E-006 Pa (1.4E-008 mm Hg)
  Log Koa (Koawin est  ): 13.326
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.61 
       Octanol/air (Koa) model:  5.2 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.983 
       Mackay model           :  0.992 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 179.5380 E-12 cm3/molecule-sec
      Half-Life =     0.060 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.715 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.988 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.184E+004
      Log Koc:  4.715 

 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 = 4.137 (BCF = 1.371e+004)
       log Kow used: 6.28 (estimated)

 Volatilization from Water:
    Henry LC:  2.2E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.095E+005  hours   (2.123E+004 days)
    Half-Life from Model Lake : 5.558E+006  hours   (2.316E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              93.04  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.27  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       0.0147          1.43         1000       
   Water     2.27            1.44e+003    1000       
   Soil      35.1            2.88e+003    1000       
   Sediment  62.6            1.3e+004     0          
     Persistence Time: 4.22e+003 hr

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