ChemSpider 2D Image | 1-{2-[(2-Isopropyl-5-methylcyclohexyl)oxy]-2-oxoethyl}-3-methyl-2-(phenoxymethyl)-1H-benzimidazol-3-ium | C27H35N2O3

1-{2-[(2-Isopropyl-5-methylcyclohexyl)oxy]-2-oxoethyl}-3-methyl-2-(phenoxymethyl)-1H-benzimidazol-3-ium

  • Molecular FormulaC27H35N2O3
  • Average mass435.578 Da
  • Monoisotopic mass435.264221 Da
  • ChemSpider ID2111914

  • Charge - Charge

More details:

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

1-{2-[(2-Isopropyl-5-methylcyclohexyl)oxy]-2-oxoethyl}-3-methyl-2-(phenoxymethyl)-1H-benzimidazol-3-ium [ACD/IUPAC Name]
1-{2-[(2-Isopropyl-5-methylcyclohexyl)oxy]-2-oxoethyl}-3-methyl-2-(phenoxymethyl)-1H-benzimidazol-3-ium [German] [ACD/IUPAC Name]
1-{2-[(2-Isopropyl-5-méthylcyclohexyl)oxy]-2-oxoéthyl}-3-méthyl-2-(phénoxyméthyl)-1H-benzimidazol-3-ium [French] [ACD/IUPAC Name]
1H-Benzimidazolium, 3-methyl-1-[2-[[5-methyl-2-(1-methylethyl)cyclohexyl]oxy]-2-oxoethyl]-2-(phenoxymethyl)- [ACD/Index Name]
VU0287927-3

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

CBDivE_004473 [DBID]

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

Density:
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations:
ACD/LogP:
ACD/LogD (pH 5.5):
ACD/BCF (pH 5.5):
ACD/KOC (pH 5.5):
ACD/LogD (pH 7.4):
ACD/BCF (pH 7.4):
ACD/KOC (pH 7.4):
Polar Surface Area: 44 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  7.67

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  569.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  245.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.89E-012  (Modified Grain method)
    Subcooled liquid VP: 4.59E-010 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):  0.0005229
       log Kow used: 7.67 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0011633 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.07E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.067E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.67  (KowWin est)
  Log Kaw used:  -6.359  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.029
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9748
   Biowin2 (Non-Linear Model)     :   0.9931
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3429  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5317  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0734
   Biowin6 (MITI Non-Linear Model):   0.0103
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1619
 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):  6.12E-008 Pa (4.59E-010 mm Hg)
  Log Koa (Koawin est  ): 14.029
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  49 
       Octanol/air (Koa) model:  26.2 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 135.4499 E-12 cm3/molecule-sec
      Half-Life =     0.079 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.948 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.198E+005
      Log Koc:  5.914 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  5.052E-002  L/mol-sec
  Kb Half-Life at pH 8:     158.775  days   
  Kb Half-Life at pH 7:       4.347  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.889 (BCF = 7751)
       log Kow used: 7.67 (estimated)

 Volatilization from Water:
    Henry LC:  1.07E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.141E+005  hours   (4753 days)
    Half-Life from Model Lake : 1.245E+006  hours   (5.186E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              93.99  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.22  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       0.0261          1.9          1000       
   Water     1.93            900          1000       
   Soil      29.3            1.8e+003     1000       
   Sediment  68.7            8.1e+003     0          
     Persistence Time: 3.15e+003 hr

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